2-[1-(3-chlorophenyl)pyrazol-4-yl]-N-[(Z)-1,3-diamino-3-cyclopropylprop-2-enylidene]propanamide

C18H20ClN5O — CID 176713847

IUPAC2-[1-(3-chlorophenyl)pyrazol-4-yl]-N-[(Z)-1,3-diamino-3-cyclopropylprop-2-enylidene]propanamide
SMILESCC(C(=O)/N=C(N)/C=C(\N)C1CC1)c1cnn(-c2cccc(Cl)c2)c1
InChIInChI=1S/C18H20ClN5O/c1-11(18(25)23-17(21)8-16(20)12-5-6-12)13-9-22-24(10-13)15-4-2-3-14(19)7-15/h2-4,7-12H,5-6,20H2,1H3,(H2,21,23,25)/b16-8-
InChIKeyJQQLLIUYKMVEPY-PXNMLYILSA-N
MW357.85 g/mol
LogP2.77
Rot. Bonds5

About 2-[1-(3-chlorophenyl)pyrazol-4-yl]-N-[(Z)-1,3-diamino-3-cyclopropylprop-2-enylidene]propanamide

2-[1-(3-chlorophenyl)pyrazol-4-yl]-N-[(Z)-1,3-diamino-3-cyclopropylprop-2-enylidene]propanamide (PubChem CID 176713847) has the molecular formula C18H20ClN5O and a molecular weight of 357.85 g/mol. Its IUPAC name is 2-[1-(3-chlorophenyl)pyrazol-4-yl]-N-[(Z)-1,3-diamino-3-cyclopropylprop-2-enylidene]propanamide.

Molecular Properties

Compound Name2-[1-(3-chlorophenyl)pyrazol-4-yl]-N-[(Z)-1,3-diamino-3-cyclopropylprop-2-enylidene]propanamide
PubChem CID176713847
Molecular FormulaC18H20ClN5O
Molecular Weight357.85 g/mol
Exact Mass357.14
IUPAC Name2-[1-(3-chlorophenyl)pyrazol-4-yl]-N-[(Z)-1,3-diamino-3-cyclopropylprop-2-enylidene]propanamide
SMILESCC(C(=O)/N=C(N)/C=C(\N)C1CC1)c1cnn(-c2cccc(Cl)c2)c1
InChIInChI=1S/C18H20ClN5O/c1-11(18(25)23-17(21)8-16(20)12-5-6-12)13-9-22-24(10-13)15-4-2-3-14(19)7-15/h2-4,7-12H,5-6,20H2,1H3,(H2,21,23,25)/b16-8-
InChIKeyJQQLLIUYKMVEPY-PXNMLYILSA-N
XLogP2.77
TPSA99.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.85
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[1-(4-cyanophenyl)pyrazol-4-yl]-N-[(Z)-1,3-diamino-3-cyclopropylprop-2-enylidene]propanamide
CID 176713764
N-(5-butan-2-yl-1H-pyrazol-3-yl)-2-[1-(3-chlorophenyl)pyrazol-4-yl]propanamide
CID 176713922
1-[1-(3-chlorophenyl)pyrazole-4-carbonyl]piperidine-4-carboxylic acid
CID 154739511
3-(4-propan-2-ylpyrazol-1-yl)benzoic acid
CID 84793615
2-[1-(1-phenylpyrazol-4-yl)ethylamino]acetamide
CID 81470640
2-[[1-(3-chlorophenyl)pyrazole-4-carbonyl]-cyclopropylamino]acetic acid
CID 119195523
[(3R)-3-aminopyrrolidin-1-yl]-[1-(3-chlorophenyl)pyrazol-4-yl]methanone
CID 119412281
1-[3-(4-chloropyrazol-1-yl)phenyl]ethanone
CID 79168154
1-(3-chlorophenyl)-4-iodopyrazole
CID 171439876
3-(4-propan-2-ylpyrazol-1-yl)benzaldehyde
CID 84783446
1-(3-chlorophenyl)-N-(4-hydroxycyclohexyl)pyrazole-4-carboxamide
CID 110899894
[1-(3-chlorophenyl)pyrazol-4-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 94582638

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chlorophenyl)pyrazol-4-yl]-N-[(Z)-1,3-diamino-3-cyclopropylprop-2-enylidene]propanamide?
The IUPAC name of 2-[1-(3-chlorophenyl)pyrazol-4-yl]-N-[(Z)-1,3-diamino-3-cyclopropylprop-2-enylidene]propanamide (CID 176713847) is 2-[1-(3-chlorophenyl)pyrazol-4-yl]-N-[(Z)-1,3-diamino-3-cyclopropylprop-2-enylidene]propanamide.
What is the SMILES notation for 2-[1-(3-chlorophenyl)pyrazol-4-yl]-N-[(Z)-1,3-diamino-3-cyclopropylprop-2-enylidene]propanamide?
The canonical SMILES for 2-[1-(3-chlorophenyl)pyrazol-4-yl]-N-[(Z)-1,3-diamino-3-cyclopropylprop-2-enylidene]propanamide is CC(C(=O)/N=C(N)/C=C(\N)C1CC1)c1cnn(-c2cccc(Cl)c2)c1.
What is the InChIKey of 2-[1-(3-chlorophenyl)pyrazol-4-yl]-N-[(Z)-1,3-diamino-3-cyclopropylprop-2-enylidene]propanamide?
The InChIKey is JQQLLIUYKMVEPY-PXNMLYILSA-N. The full InChI is InChI=1S/C18H20ClN5O/c1-11(18(25)23-17(21)8-16(20)12-5-6-12)13-9-22-24(10-13)15-4-2-3-14(19)7-15/h2-4,7-12H,5-6,20H2,1H3,(H2,21,23,25)/b16-8-.
What are the key properties of 2-[1-(3-chlorophenyl)pyrazol-4-yl]-N-[(Z)-1,3-diamino-3-cyclopropylprop-2-enylidene]propanamide?
2-[1-(3-chlorophenyl)pyrazol-4-yl]-N-[(Z)-1,3-diamino-3-cyclopropylprop-2-enylidene]propanamide has a molecular weight of 357.85 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chlorophenyl)pyrazol-4-yl]-N-[(Z)-1,3-diamino-3-cyclopropylprop-2-enylidene]propanamide is sourced from PubChem (CID 176713847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).