3-[2-(4-methoxyphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide

C25H23N5O2 — CID 118203181

IUPAC3-[2-(4-methoxyphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
SMILESCOc1ccc(C#Cc2cc(C(=O)NCCCc3cn[nH]c3)ccc2-n2cccn2)cc1
InChIInChI=1S/C25H23N5O2/c1-32-23-10-6-19(7-11-23)5-8-21-16-22(9-12-24(21)30-15-3-14-29-30)25(31)26-13-2-4-20-17-27-28-18-20/h3,6-7,9-12,14-18H,2,4,13H2,1H3,(H,26,31)(H,27,28)
InChIKeyFJZRBQBJCNDTQI-UHFFFAOYSA-N
MW425.49 g/mol
LogP3.37
Rot. Bonds7

About 3-[2-(4-methoxyphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide

3-[2-(4-methoxyphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide (PubChem CID 118203181) has the molecular formula C25H23N5O2 and a molecular weight of 425.49 g/mol. Its IUPAC name is 3-[2-(4-methoxyphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide.

Molecular Properties

Compound Name3-[2-(4-methoxyphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
PubChem CID118203181
Molecular FormulaC25H23N5O2
Molecular Weight425.49 g/mol
Exact Mass425.19
IUPAC Name3-[2-(4-methoxyphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
SMILESCOc1ccc(C#Cc2cc(C(=O)NCCCc3cn[nH]c3)ccc2-n2cccn2)cc1
InChIInChI=1S/C25H23N5O2/c1-32-23-10-6-19(7-11-23)5-8-21-16-22(9-12-24(21)30-15-3-14-29-30)25(31)26-13-2-4-20-17-27-28-18-20/h3,6-7,9-12,14-18H,2,4,13H2,1H3,(H,26,31)(H,27,28)
InChIKeyFJZRBQBJCNDTQI-UHFFFAOYSA-N
XLogP3.37
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3S,4R)-4-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one
CID 136218663
2-[(3S,4R)-1-benzyl-4-(4-methoxyphenyl)pyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one
CID 136252257
4-methoxy-N-[4-methyl-3-(4-pyridin-3-ylpyrazol-1-yl)phenyl]benzamide
CID 122183745
N-(2-phenoxypropyl)-3-pyridin-4-yl-1H-indazole-5-carboxamide
CID 127047159
N-(2-phenoxyethyl)-3-pyridin-4-yl-1H-indazole-5-carboxamide
CID 127047563
N-[(E)-[3-[4-(difluoromethoxy)phenyl]-1-phenylpyrazol-4-yl]methylideneamino]-1-ethyl-2-methylindazol-2-ium-5-carboxamide
CID 9687773
N-[4-(diethylcarbamoyl)phenyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 24685600
N-[(3-methoxyphenyl)methyl]-5-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide
CID 117078741
N-[(3-methoxyphenyl)methyl]-5-(1H-pyrazol-4-yl)-1H-indole-3-carboxamide
CID 171358841
5-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(4-methoxyphenyl)-1H-pyridazin-6-one
CID 16743287
(E)-3-(4-methoxyphenyl)-1-(4-pyrazol-1-ylphenyl)prop-2-en-1-one
CID 24971019
2-[4-(aminomethyl)pyrazol-1-yl]-N-[(3-methoxyphenyl)methyl]benzamide
CID 110121723

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methoxyphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide?
The IUPAC name of 3-[2-(4-methoxyphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide (CID 118203181) is 3-[2-(4-methoxyphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide.
What is the SMILES notation for 3-[2-(4-methoxyphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide?
The canonical SMILES for 3-[2-(4-methoxyphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide is COc1ccc(C#Cc2cc(C(=O)NCCCc3cn[nH]c3)ccc2-n2cccn2)cc1.
What is the InChIKey of 3-[2-(4-methoxyphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide?
The InChIKey is FJZRBQBJCNDTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O2/c1-32-23-10-6-19(7-11-23)5-8-21-16-22(9-12-24(21)30-15-3-14-29-30)25(31)26-13-2-4-20-17-27-28-18-20/h3,6-7,9-12,14-18H,2,4,13H2,1H3,(H,26,31)(H,27,28).
What are the key properties of 3-[2-(4-methoxyphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide?
3-[2-(4-methoxyphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide has a molecular weight of 425.49 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methoxyphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide is sourced from PubChem (CID 118203181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).