N-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-pyridin-3-ylprop-2-enamide

C18H15ClN4O — CID 76858064

IUPACN-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-pyridin-3-ylprop-2-enamide
SMILESO=C(C=Cc1cccnc1)Nc1ccnn1Cc1ccc(Cl)cc1
InChIInChI=1S/C18H15ClN4O/c19-16-6-3-15(4-7-16)13-23-17(9-11-21-23)22-18(24)8-5-14-2-1-10-20-12-14/h1-12H,13H2,(H,22,24)
InChIKeyZROKWTNRROSFCS-UHFFFAOYSA-N
MW338.80 g/mol
LogP3.63
Rot. Bonds5

About N-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-pyridin-3-ylprop-2-enamide

N-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 76858064) has the molecular formula C18H15ClN4O and a molecular weight of 338.80 g/mol. Its IUPAC name is N-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound NameN-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-pyridin-3-ylprop-2-enamide
PubChem CID76858064
Molecular FormulaC18H15ClN4O
Molecular Weight338.80 g/mol
Exact Mass338.09
IUPAC NameN-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-pyridin-3-ylprop-2-enamide
SMILESO=C(C=Cc1cccnc1)Nc1ccnn1Cc1ccc(Cl)cc1
InChIInChI=1S/C18H15ClN4O/c19-16-6-3-15(4-7-16)13-23-17(9-11-21-23)22-18(24)8-5-14-2-1-10-20-12-14/h1-12H,13H2,(H,22,24)
InChIKeyZROKWTNRROSFCS-UHFFFAOYSA-N
XLogP3.63
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.80
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]-3-pyridin-3-ylprop-2-enamide
CID 38077301
(E)-N-(2-benzylpyrazol-3-yl)-3-phenylprop-2-enamide
CID 7589756
(E)-N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(3-fluorophenyl)prop-2-enamide
CID 7504750
methyl 5-[(E)-3-[[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]amino]-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate
CID 24535186
(E)-N-[2-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-(furan-2-yl)prop-2-enamide
CID 17482295
(E)-N-(3-chlorophenyl)-3-pyridin-3-ylprop-2-enamide
CID 47148186
(E)-N-[4-(cyanomethyl)phenyl]-3-pyridin-3-ylprop-2-enamide
CID 38072631
(E)-N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 18267641
(E)-3-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 847396
(E)-N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-phenylprop-2-enamide
CID 35278647
(E)-N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyphenyl)prop-2-enamide
CID 16564214
(E)-N-(2-aminophenyl)-3-pyridin-3-ylprop-2-enamide
CID 168818983

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of N-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-pyridin-3-ylprop-2-enamide (CID 76858064) is N-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for N-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for N-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-pyridin-3-ylprop-2-enamide is O=C(C=Cc1cccnc1)Nc1ccnn1Cc1ccc(Cl)cc1.
What is the InChIKey of N-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is ZROKWTNRROSFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O/c19-16-6-3-15(4-7-16)13-23-17(9-11-21-23)22-18(24)8-5-14-2-1-10-20-12-14/h1-12H,13H2,(H,22,24).
What are the key properties of N-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-pyridin-3-ylprop-2-enamide?
N-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 338.80 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 76858064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).