3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)prop-2-enamide

C25H22ClN5O — CID 78792692

IUPAC3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
SMILESCc1nn(-c2ccccc2)c(Cl)c1C=CC(=O)N(Cc1ccncc1)Cc1cccnc1
InChIInChI=1S/C25H22ClN5O/c1-19-23(25(26)31(29-19)22-7-3-2-4-8-22)9-10-24(32)30(17-20-11-14-27-15-12-20)18-21-6-5-13-28-16-21/h2-16H,17-18H2,1H3
InChIKeyAWHBAYHZVGRQJM-UHFFFAOYSA-N
MW443.94 g/mol
LogP4.87
Rot. Bonds7

About 3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)prop-2-enamide

3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)prop-2-enamide (PubChem CID 78792692) has the molecular formula C25H22ClN5O and a molecular weight of 443.94 g/mol. Its IUPAC name is 3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
PubChem CID78792692
Molecular FormulaC25H22ClN5O
Molecular Weight443.94 g/mol
Exact Mass443.15
IUPAC Name3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
SMILESCc1nn(-c2ccccc2)c(Cl)c1C=CC(=O)N(Cc1ccncc1)Cc1cccnc1
InChIInChI=1S/C25H22ClN5O/c1-19-23(25(26)31(29-19)22-7-3-2-4-8-22)9-10-24(32)30(17-20-11-14-27-15-12-20)18-21-6-5-13-28-16-21/h2-16H,17-18H2,1H3
InChIKeyAWHBAYHZVGRQJM-UHFFFAOYSA-N
XLogP4.87
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.94
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-benzyl-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-ethylprop-2-enamide
CID 42997386
(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(cyclopropylmethyl)-N-ethylprop-2-enamide
CID 86939441
2-pyridin-3-yloxyethyl (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 166209968
3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 76878923
(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-1-phenylprop-2-en-1-one
CID 6048412
propan-2-yl (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 35538457
(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide
CID 110001018
(E)-3-(3-ethoxy-4-methoxyphenyl)-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 78792703
S-[3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enyl] ethanethioate
CID 169458546
1-benzyl-2,5-dimethyl-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)pyrrole-3-carboxamide
CID 78806465
4-methylsulfanyl-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)benzamide
CID 78792775
(E)-3-(4-cyanophenyl)-N-[(4-ethylphenyl)methyl]-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 8834576

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)prop-2-enamide?
The IUPAC name of 3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)prop-2-enamide (CID 78792692) is 3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)prop-2-enamide.
What is the SMILES notation for 3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)prop-2-enamide?
The canonical SMILES for 3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)prop-2-enamide is Cc1nn(-c2ccccc2)c(Cl)c1C=CC(=O)N(Cc1ccncc1)Cc1cccnc1.
What is the InChIKey of 3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)prop-2-enamide?
The InChIKey is AWHBAYHZVGRQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN5O/c1-19-23(25(26)31(29-19)22-7-3-2-4-8-22)9-10-24(32)30(17-20-11-14-27-15-12-20)18-21-6-5-13-28-16-21/h2-16H,17-18H2,1H3.
What are the key properties of 3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)prop-2-enamide?
3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)prop-2-enamide has a molecular weight of 443.94 g/mol, XLogP of 4.87, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)prop-2-enamide is sourced from PubChem (CID 78792692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).