2-[(1E,3Z)-1-amino-2-methylpenta-1,3-dienyl]-N-[2,4-dichloro-6-(ethylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide;propane

C23H31Cl2N5O2 — CID 143057359

IUPAC2-[(1E,3Z)-1-amino-2-methylpenta-1,3-dienyl]-N-[2,4-dichloro-6-(ethylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide;propane
SMILESC/C=C\C(C)=C(/N)n1nc(C)cc1C(=O)Nc1c(Cl)cc(Cl)cc1C(=O)NCC.CCC
InChIInChI=1S/C20H23Cl2N5O2.C3H8/c1-5-7-11(3)18(23)27-16(8-12(4)26-27)20(29)25-17-14(19(28)24-6-2)9-13(21)10-15(17)22;1-3-2/h5,7-10H,6,23H2,1-4H3,(H,24,28)(H,25,29);3H2,1-2H3/b7-5-,18-11+;
InChIKeyFTOZSLQSKKEQGN-JCZMSBOYSA-N
MW480.44 g/mol
LogP5.64
Rot. Bonds6

About 2-[(1E,3Z)-1-amino-2-methylpenta-1,3-dienyl]-N-[2,4-dichloro-6-(ethylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide;propane

2-[(1E,3Z)-1-amino-2-methylpenta-1,3-dienyl]-N-[2,4-dichloro-6-(ethylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide;propane (PubChem CID 143057359) has the molecular formula C23H31Cl2N5O2 and a molecular weight of 480.44 g/mol. Its IUPAC name is 2-[(1E,3Z)-1-amino-2-methylpenta-1,3-dienyl]-N-[2,4-dichloro-6-(ethylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide;propane.

Molecular Properties

Compound Name2-[(1E,3Z)-1-amino-2-methylpenta-1,3-dienyl]-N-[2,4-dichloro-6-(ethylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide;propane
PubChem CID143057359
Molecular FormulaC23H31Cl2N5O2
Molecular Weight480.44 g/mol
Exact Mass479.19
IUPAC Name2-[(1E,3Z)-1-amino-2-methylpenta-1,3-dienyl]-N-[2,4-dichloro-6-(ethylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide;propane
SMILESC/C=C\C(C)=C(/N)n1nc(C)cc1C(=O)Nc1c(Cl)cc(Cl)cc1C(=O)NCC.CCC
InChIInChI=1S/C20H23Cl2N5O2.C3H8/c1-5-7-11(3)18(23)27-16(8-12(4)26-27)20(29)25-17-14(19(28)24-6-2)9-13(21)10-15(17)22;1-3-2/h5,7-10H,6,23H2,1-4H3,(H,24,28)(H,25,29);3H2,1-2H3/b7-5-,18-11+;
InChIKeyFTOZSLQSKKEQGN-JCZMSBOYSA-N
XLogP5.64
TPSA102.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.44
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-[4-bromo-2-(ethylcarbamoyl)-6-methylphenyl]-1-[(2E,4Z)-3-chloro-2-(methylamino)hexa-2,4-dienyl]pyrazole-5-carboxamide
CID 143057429
N-[4-chloro-2-[(2-cyclopropyl-2-oxoethyl)carbamoyl]-6-methylphenyl]-2-(3-chloro-2-pyridinyl)-5-methylpyrazole-3-carboxamide
CID 58202356
N-[2-[[2-(butanoylamino)-3,5-dichlorobenzoyl]amino]ethyl]pyridine-3-carboxamide
CID 55963098
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] (E)-but-2-enoate
CID 7699128
N-[4-chloro-2-methyl-6-[[2-(4-methylphenyl)-2-oxoethyl]carbamoyl]phenyl]-2-(3-chloro-2-pyridinyl)-5-methylpyrazole-3-carboxamide
CID 58202299
2-(butanoylamino)-3,5-dichloro-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzamide
CID 60544444
N-[4-chloro-2-ethyl-6-(methylcarbamoyl)phenyl]-2-(3-chloro-2-pyridinyl)-5-methylpyrazole-3-carboxamide
CID 143049906
3,5-dichloro-2-[(4-ethoxy-4-oxobutanoyl)amino]benzoic acid
CID 43360203
4-chloro-2-[[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl]amino]-N-ethylbenzamide
CID 71922694
3,5-dichloro-2-(octanoylamino)benzoic acid
CID 43331454
2-(3-chloro-2-pyridinyl)-N-[2,4-dimethyl-6-(2-oxopropylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 58202337
3,5-dichloro-2-(methylamino)benzohydrazide
CID 43828814

Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3Z)-1-amino-2-methylpenta-1,3-dienyl]-N-[2,4-dichloro-6-(ethylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide;propane?
The IUPAC name of 2-[(1E,3Z)-1-amino-2-methylpenta-1,3-dienyl]-N-[2,4-dichloro-6-(ethylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide;propane (CID 143057359) is 2-[(1E,3Z)-1-amino-2-methylpenta-1,3-dienyl]-N-[2,4-dichloro-6-(ethylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide;propane.
What is the SMILES notation for 2-[(1E,3Z)-1-amino-2-methylpenta-1,3-dienyl]-N-[2,4-dichloro-6-(ethylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide;propane?
The canonical SMILES for 2-[(1E,3Z)-1-amino-2-methylpenta-1,3-dienyl]-N-[2,4-dichloro-6-(ethylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide;propane is C/C=C\C(C)=C(/N)n1nc(C)cc1C(=O)Nc1c(Cl)cc(Cl)cc1C(=O)NCC.CCC.
What is the InChIKey of 2-[(1E,3Z)-1-amino-2-methylpenta-1,3-dienyl]-N-[2,4-dichloro-6-(ethylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide;propane?
The InChIKey is FTOZSLQSKKEQGN-JCZMSBOYSA-N. The full InChI is InChI=1S/C20H23Cl2N5O2.C3H8/c1-5-7-11(3)18(23)27-16(8-12(4)26-27)20(29)25-17-14(19(28)24-6-2)9-13(21)10-15(17)22;1-3-2/h5,7-10H,6,23H2,1-4H3,(H,24,28)(H,25,29);3H2,1-2H3/b7-5-,18-11+;.
What are the key properties of 2-[(1E,3Z)-1-amino-2-methylpenta-1,3-dienyl]-N-[2,4-dichloro-6-(ethylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide;propane?
2-[(1E,3Z)-1-amino-2-methylpenta-1,3-dienyl]-N-[2,4-dichloro-6-(ethylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide;propane has a molecular weight of 480.44 g/mol, XLogP of 5.64, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,3Z)-1-amino-2-methylpenta-1,3-dienyl]-N-[2,4-dichloro-6-(ethylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide;propane is sourced from PubChem (CID 143057359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).