(E)-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(1,5-dimethylpyrazol-4-yl)prop-2-enamide

C21H25N5O — CID 1235957

IUPAC(E)-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(1,5-dimethylpyrazol-4-yl)prop-2-enamide
SMILESCc1ccccc1Cn1nc(C)c(NC(=O)/C=C/c2cnn(C)c2C)c1C
InChIInChI=1S/C21H25N5O/c1-14-8-6-7-9-19(14)13-26-17(4)21(15(2)24-26)23-20(27)11-10-18-12-22-25(5)16(18)3/h6-12H,13H2,1-5H3,(H,23,27)/b11-10+
InChIKeyMBBQDZCTOALZCR-ZHACJKMWSA-N
MW363.47 g/mol
LogP3.55
Rot. Bonds5

About (E)-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(1,5-dimethylpyrazol-4-yl)prop-2-enamide

(E)-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(1,5-dimethylpyrazol-4-yl)prop-2-enamide (PubChem CID 1235957) has the molecular formula C21H25N5O and a molecular weight of 363.47 g/mol. Its IUPAC name is (E)-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(1,5-dimethylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(1,5-dimethylpyrazol-4-yl)prop-2-enamide
PubChem CID1235957
Molecular FormulaC21H25N5O
Molecular Weight363.47 g/mol
Exact Mass363.21
IUPAC Name(E)-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(1,5-dimethylpyrazol-4-yl)prop-2-enamide
SMILESCc1ccccc1Cn1nc(C)c(NC(=O)/C=C/c2cnn(C)c2C)c1C
InChIInChI=1S/C21H25N5O/c1-14-8-6-7-9-19(14)13-26-17(4)21(15(2)24-26)23-20(27)11-10-18-12-22-25(5)16(18)3/h6-12H,13H2,1-5H3,(H,23,27)/b11-10+
InChIKeyMBBQDZCTOALZCR-ZHACJKMWSA-N
XLogP3.55
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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N-[3,5-dimethyl-1-(2,3,4,5,6-pentafluorobenzyl)-1H-pyrazol-4-yl]-1-methyl-1H-pyrazole-5-carboxamide
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CID 844489
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CID 1001224
N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-dimethylpyrazole-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (E)-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(1,5-dimethylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(1,5-dimethylpyrazol-4-yl)prop-2-enamide (CID 1235957) is (E)-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(1,5-dimethylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(1,5-dimethylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(1,5-dimethylpyrazol-4-yl)prop-2-enamide is Cc1ccccc1Cn1nc(C)c(NC(=O)/C=C/c2cnn(C)c2C)c1C.
What is the InChIKey of (E)-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(1,5-dimethylpyrazol-4-yl)prop-2-enamide?
The InChIKey is MBBQDZCTOALZCR-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H25N5O/c1-14-8-6-7-9-19(14)13-26-17(4)21(15(2)24-26)23-20(27)11-10-18-12-22-25(5)16(18)3/h6-12H,13H2,1-5H3,(H,23,27)/b11-10+.
What are the key properties of (E)-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(1,5-dimethylpyrazol-4-yl)prop-2-enamide?
(E)-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(1,5-dimethylpyrazol-4-yl)prop-2-enamide has a molecular weight of 363.47 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(1,5-dimethylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 1235957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).