3-(2-methoxyphenyl)-N-(3-methyl-4-pyrrolidin-1-ylphenyl)-1-phenylpyrazole-4-carboxamide

C28H28N4O2 — CID 55451977

IUPAC3-(2-methoxyphenyl)-N-(3-methyl-4-pyrrolidin-1-ylphenyl)-1-phenylpyrazole-4-carboxamide
SMILESCOc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)Nc1ccc(N2CCCC2)c(C)c1
InChIInChI=1S/C28H28N4O2/c1-20-18-21(14-15-25(20)31-16-8-9-17-31)29-28(33)24-19-32(22-10-4-3-5-11-22)30-27(24)23-12-6-7-13-26(23)34-2/h3-7,10-15,18-19H,8-9,16-17H2,1-2H3,(H,29,33)
InChIKeyMOQZLCDHURCIGD-UHFFFAOYSA-N
MW452.56 g/mol
LogP5.71
Rot. Bonds6

About 3-(2-methoxyphenyl)-N-(3-methyl-4-pyrrolidin-1-ylphenyl)-1-phenylpyrazole-4-carboxamide

3-(2-methoxyphenyl)-N-(3-methyl-4-pyrrolidin-1-ylphenyl)-1-phenylpyrazole-4-carboxamide (PubChem CID 55451977) has the molecular formula C28H28N4O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-N-(3-methyl-4-pyrrolidin-1-ylphenyl)-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-N-(3-methyl-4-pyrrolidin-1-ylphenyl)-1-phenylpyrazole-4-carboxamide
PubChem CID55451977
Molecular FormulaC28H28N4O2
Molecular Weight452.56 g/mol
Exact Mass452.22
IUPAC Name3-(2-methoxyphenyl)-N-(3-methyl-4-pyrrolidin-1-ylphenyl)-1-phenylpyrazole-4-carboxamide
SMILESCOc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)Nc1ccc(N2CCCC2)c(C)c1
InChIInChI=1S/C28H28N4O2/c1-20-18-21(14-15-25(20)31-16-8-9-17-31)29-28(33)24-19-32(22-10-4-3-5-11-22)30-27(24)23-12-6-7-13-26(23)34-2/h3-7,10-15,18-19H,8-9,16-17H2,1-2H3,(H,29,33)
InChIKeyMOQZLCDHURCIGD-UHFFFAOYSA-N
XLogP5.71
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.56
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-(2-methoxyphenyl)-N-(4-methylphenyl)-1-phenylpyrazole-4-carboxamide
CID 8760149
3-(2-methoxyphenyl)-1-phenyl-N-pyridin-4-ylpyrazole-4-carboxamide
CID 30157703
N-(4-fluorophenyl)-3-(2-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 8744666
3-(2-methoxyphenyl)-1-phenyl-N-(5-pyrrolidin-1-yl-2-pyridinyl)pyrazole-4-carboxamide
CID 32947167
3-(2-methoxyphenyl)-N-(2-methyl-1,3-benzoxazol-5-yl)-1-phenylpyrazole-4-carboxamide
CID 35606382
N-[4-(diethylcarbamoyl)phenyl]-3-(2-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 34544116
3-(2-methoxyphenyl)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-phenylpyrazole-4-carboxamide
CID 41104750
N-(3-acetylphenyl)-3-(2,4-dimethoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 29206588
3-(2-methoxyphenyl)-N-[(2R)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-phenylpyrazole-4-carboxamide
CID 25479424
3-(2-methoxyphenyl)-1-phenyl-N-[(2,4,5-trimethoxyphenyl)methyl]pyrazole-4-carboxamide
CID 31340329
3-(2,4-dimethoxyphenyl)-N-(3-methylsulfanylphenyl)-1-phenylpyrazole-4-carboxamide
CID 29201760
N-(2,4-dimethoxyphenyl)-3-(2-methylphenyl)-1-phenylpyrazole-4-carboxamide
CID 51548267

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-N-(3-methyl-4-pyrrolidin-1-ylphenyl)-1-phenylpyrazole-4-carboxamide?
The IUPAC name of 3-(2-methoxyphenyl)-N-(3-methyl-4-pyrrolidin-1-ylphenyl)-1-phenylpyrazole-4-carboxamide (CID 55451977) is 3-(2-methoxyphenyl)-N-(3-methyl-4-pyrrolidin-1-ylphenyl)-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 3-(2-methoxyphenyl)-N-(3-methyl-4-pyrrolidin-1-ylphenyl)-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for 3-(2-methoxyphenyl)-N-(3-methyl-4-pyrrolidin-1-ylphenyl)-1-phenylpyrazole-4-carboxamide is COc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)Nc1ccc(N2CCCC2)c(C)c1.
What is the InChIKey of 3-(2-methoxyphenyl)-N-(3-methyl-4-pyrrolidin-1-ylphenyl)-1-phenylpyrazole-4-carboxamide?
The InChIKey is MOQZLCDHURCIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O2/c1-20-18-21(14-15-25(20)31-16-8-9-17-31)29-28(33)24-19-32(22-10-4-3-5-11-22)30-27(24)23-12-6-7-13-26(23)34-2/h3-7,10-15,18-19H,8-9,16-17H2,1-2H3,(H,29,33).
What are the key properties of 3-(2-methoxyphenyl)-N-(3-methyl-4-pyrrolidin-1-ylphenyl)-1-phenylpyrazole-4-carboxamide?
3-(2-methoxyphenyl)-N-(3-methyl-4-pyrrolidin-1-ylphenyl)-1-phenylpyrazole-4-carboxamide has a molecular weight of 452.56 g/mol, XLogP of 5.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-N-(3-methyl-4-pyrrolidin-1-ylphenyl)-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 55451977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).