3-[3-[(E)-2-(3-chlorophenyl)ethenyl]-3,4-dihydropyrazol-2-yl]-5-methyl-1,2,4-triazol-4-amine;[3-[(E)-2-(furan-2-yl)ethenyl]pyrazol-1-yl]-(1-methylpyrrol-2-yl)methanone

C29H28ClN9O2 — CID 160510394

IUPAC3-[3-[(E)-2-(3-chlorophenyl)ethenyl]-3,4-dihydropyrazol-2-yl]-5-methyl-1,2,4-triazol-4-amine;[3-[(E)-2-(furan-2-yl)ethenyl]pyrazol-1-yl]-(1-methylpyrrol-2-yl)methanone
SMILESCc1nnc(N2N=CCC2/C=C/c2cccc(Cl)c2)n1N.Cn1cccc1C(=O)n1ccc(/C=C/c2ccco2)n1
InChIInChI=1S/C15H13N3O2.C14H15ClN6/c1-17-9-2-5-14(17)15(19)18-10-8-12(16-18)6-7-13-4-3-11-20-13;1-10-18-19-14(20(10)16)21-13(7-8-17-21)6-5-11-3-2-4-12(15)9-11/h2-11H,1H3;2-6,8-9,13H,7,16H2,1H3/b7-6+;6-5+
InChIKeyQSYXADFIIGRZSR-MAVWREHFSA-N
MW570.06 g/mol
LogP4.91
Rot. Bonds6

About 3-[3-[(E)-2-(3-chlorophenyl)ethenyl]-3,4-dihydropyrazol-2-yl]-5-methyl-1,2,4-triazol-4-amine;[3-[(E)-2-(furan-2-yl)ethenyl]pyrazol-1-yl]-(1-methylpyrrol-2-yl)methanone

3-[3-[(E)-2-(3-chlorophenyl)ethenyl]-3,4-dihydropyrazol-2-yl]-5-methyl-1,2,4-triazol-4-amine;[3-[(E)-2-(furan-2-yl)ethenyl]pyrazol-1-yl]-(1-methylpyrrol-2-yl)methanone (PubChem CID 160510394) has the molecular formula C29H28ClN9O2 and a molecular weight of 570.06 g/mol. Its IUPAC name is 3-[3-[(E)-2-(3-chlorophenyl)ethenyl]-3,4-dihydropyrazol-2-yl]-5-methyl-1,2,4-triazol-4-amine;[3-[(E)-2-(furan-2-yl)ethenyl]pyrazol-1-yl]-(1-methylpyrrol-2-yl)methanone.

Molecular Properties

Compound Name3-[3-[(E)-2-(3-chlorophenyl)ethenyl]-3,4-dihydropyrazol-2-yl]-5-methyl-1,2,4-triazol-4-amine;[3-[(E)-2-(furan-2-yl)ethenyl]pyrazol-1-yl]-(1-methylpyrrol-2-yl)methanone
PubChem CID160510394
Molecular FormulaC29H28ClN9O2
Molecular Weight570.06 g/mol
Exact Mass569.21
IUPAC Name3-[3-[(E)-2-(3-chlorophenyl)ethenyl]-3,4-dihydropyrazol-2-yl]-5-methyl-1,2,4-triazol-4-amine;[3-[(E)-2-(furan-2-yl)ethenyl]pyrazol-1-yl]-(1-methylpyrrol-2-yl)methanone
SMILESCc1nnc(N2N=CCC2/C=C/c2cccc(Cl)c2)n1N.Cn1cccc1C(=O)n1ccc(/C=C/c2ccco2)n1
InChIInChI=1S/C15H13N3O2.C14H15ClN6/c1-17-9-2-5-14(17)15(19)18-10-8-12(16-18)6-7-13-4-3-11-20-13;1-10-18-19-14(20(10)16)21-13(7-8-17-21)6-5-11-3-2-4-12(15)9-11/h2-11H,1H3;2-6,8-9,13H,7,16H2,1H3/b7-6+;6-5+
InChIKeyQSYXADFIIGRZSR-MAVWREHFSA-N
XLogP4.91
TPSA125.29 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.06
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 3-[3-[(E)-2-(3-chlorophenyl)ethenyl]-3,4-dihydropyrazol-2-yl]-5-methyl-1,2,4-triazol-4-amine;[3-[(E)-2-(furan-2-yl)ethenyl]pyrazol-1-yl]-(1-methylpyrrol-2-yl)methanone with MolForge

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Related Compounds

8-(1-benzylpyrazol-4-yl)-2-(furan-2-yl)-1-propyl-7H-purin-6-one;2-chloro-8-(6-chloro-3-pyridinyl)-1-propyl-7H-purin-6-one
CID 87283352
3-[3-[(E)-2-(3-chlorophenyl)ethenyl]-3,4-dihydropyrazol-2-yl]-5-methyl-1,2,4-triazol-4-amine;[3-[(E)-2-(furan-2-yl)ethenyl]pyrazol-1-yl]-(1-methylpyrrol-2-yl)methanone;(1-methylpyrrol-2-yl)-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]methanone
CID 157488258
[3-[(E)-2-(furan-2-yl)ethenyl]pyrazol-1-yl]-(1-methylpyrrol-2-yl)methanone;3-methyl-5-[3-[(E)-2-(3-methylphenyl)ethenyl]-3,4-dihydropyrazol-2-yl]-1,2,4-triazol-4-amine;(1-methylpyrrol-2-yl)-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]methanone
CID 157774887
3-[3-[(E)-2-(3-chlorophenyl)ethenyl]-3,4-dihydropyrazol-2-yl]-5-methyl-1,2,4-triazol-4-amine;2-(4-chlorophenyl)-1-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]ethanone;2-cyclopentyl-1-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]ethanone;[3-[(E)-2-(furan-2-yl)ethenyl]pyrazol-1-yl]-(1-methylpyrrol-2-yl)methanone;2-(4-methoxyphenyl)-1-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]ethanone;(1-methylpyrrol-2-yl)-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]methanone
CID 158695646
3-[3-[(E)-2-(3-chlorophenyl)ethenyl]-3,4-dihydropyrazol-2-yl]-5-methyl-1,2,4-triazol-4-amine;2-(4-chlorophenyl)-1-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]ethanone;2-cyclopentyl-1-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]ethanone;[3-[(E)-2-(furan-2-yl)ethenyl]pyrazol-1-yl]-(1-methylpyrrol-2-yl)methanone;(1-methylpyrrol-2-yl)-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]methanone
CID 162214920
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-N-methylacetamide
CID 19482244
6-(3-chlorophenyl)-N-(2-furylmethyl)-3-methyl-1-phenyl-1,4-dihydropyrazolo[4,3-f]pyrrolo[1,2-a][1,4]diazepine-5(6H)-carboxamide
CID 46348554
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CID 56685006
(Z)-N-[(6-chloro-3-pyridinyl)methyl]-3-(furan-2-yl)-N-methyl-2-(5-phenyltetrazol-1-yl)prop-2-enamide
CID 78851191
(9S)-9-(3-chlorophenyl)-N-(furan-2-ylmethyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 92874603
(9R)-9-(3-chlorophenyl)-N-(furan-2-ylmethyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 92874604

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(E)-2-(3-chlorophenyl)ethenyl]-3,4-dihydropyrazol-2-yl]-5-methyl-1,2,4-triazol-4-amine;[3-[(E)-2-(furan-2-yl)ethenyl]pyrazol-1-yl]-(1-methylpyrrol-2-yl)methanone?
The IUPAC name of 3-[3-[(E)-2-(3-chlorophenyl)ethenyl]-3,4-dihydropyrazol-2-yl]-5-methyl-1,2,4-triazol-4-amine;[3-[(E)-2-(furan-2-yl)ethenyl]pyrazol-1-yl]-(1-methylpyrrol-2-yl)methanone (CID 160510394) is 3-[3-[(E)-2-(3-chlorophenyl)ethenyl]-3,4-dihydropyrazol-2-yl]-5-methyl-1,2,4-triazol-4-amine;[3-[(E)-2-(furan-2-yl)ethenyl]pyrazol-1-yl]-(1-methylpyrrol-2-yl)methanone.
What is the SMILES notation for 3-[3-[(E)-2-(3-chlorophenyl)ethenyl]-3,4-dihydropyrazol-2-yl]-5-methyl-1,2,4-triazol-4-amine;[3-[(E)-2-(furan-2-yl)ethenyl]pyrazol-1-yl]-(1-methylpyrrol-2-yl)methanone?
The canonical SMILES for 3-[3-[(E)-2-(3-chlorophenyl)ethenyl]-3,4-dihydropyrazol-2-yl]-5-methyl-1,2,4-triazol-4-amine;[3-[(E)-2-(furan-2-yl)ethenyl]pyrazol-1-yl]-(1-methylpyrrol-2-yl)methanone is Cc1nnc(N2N=CCC2/C=C/c2cccc(Cl)c2)n1N.Cn1cccc1C(=O)n1ccc(/C=C/c2ccco2)n1.
What is the InChIKey of 3-[3-[(E)-2-(3-chlorophenyl)ethenyl]-3,4-dihydropyrazol-2-yl]-5-methyl-1,2,4-triazol-4-amine;[3-[(E)-2-(furan-2-yl)ethenyl]pyrazol-1-yl]-(1-methylpyrrol-2-yl)methanone?
The InChIKey is QSYXADFIIGRZSR-MAVWREHFSA-N. The full InChI is InChI=1S/C15H13N3O2.C14H15ClN6/c1-17-9-2-5-14(17)15(19)18-10-8-12(16-18)6-7-13-4-3-11-20-13;1-10-18-19-14(20(10)16)21-13(7-8-17-21)6-5-11-3-2-4-12(15)9-11/h2-11H,1H3;2-6,8-9,13H,7,16H2,1H3/b7-6+;6-5+.
What are the key properties of 3-[3-[(E)-2-(3-chlorophenyl)ethenyl]-3,4-dihydropyrazol-2-yl]-5-methyl-1,2,4-triazol-4-amine;[3-[(E)-2-(furan-2-yl)ethenyl]pyrazol-1-yl]-(1-methylpyrrol-2-yl)methanone?
3-[3-[(E)-2-(3-chlorophenyl)ethenyl]-3,4-dihydropyrazol-2-yl]-5-methyl-1,2,4-triazol-4-amine;[3-[(E)-2-(furan-2-yl)ethenyl]pyrazol-1-yl]-(1-methylpyrrol-2-yl)methanone has a molecular weight of 570.06 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(E)-2-(3-chlorophenyl)ethenyl]-3,4-dihydropyrazol-2-yl]-5-methyl-1,2,4-triazol-4-amine;[3-[(E)-2-(furan-2-yl)ethenyl]pyrazol-1-yl]-(1-methylpyrrol-2-yl)methanone is sourced from PubChem (CID 160510394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).