N-[2-(3,4-dimethoxyphenyl)ethyl]-7-(4-fluorophenyl)-N-methyl-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide

C30H27FN4O3 — CID 42877273

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-7-(4-fluorophenyl)-N-methyl-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide
SMILESCOc1ccc(CCN(C)C(=O)c2cc(-c3ccc(F)cc3)n3nc(-c4ccccc4)cc3n2)cc1OC
InChIInChI=1S/C30H27FN4O3/c1-34(16-15-20-9-14-27(37-2)28(17-20)38-3)30(36)25-18-26(22-10-12-23(31)13-11-22)35-29(32-25)19-24(33-35)21-7-5-4-6-8-21/h4-14,17-19H,15-16H2,1-3H3
InChIKeyZKFPKUAUMJMESH-UHFFFAOYSA-N
MW510.57 g/mol
LogP5.53
Rot. Bonds8

About N-[2-(3,4-dimethoxyphenyl)ethyl]-7-(4-fluorophenyl)-N-methyl-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-7-(4-fluorophenyl)-N-methyl-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide (PubChem CID 42877273) has the molecular formula C30H27FN4O3 and a molecular weight of 510.57 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-7-(4-fluorophenyl)-N-methyl-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-7-(4-fluorophenyl)-N-methyl-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide
PubChem CID42877273
Molecular FormulaC30H27FN4O3
Molecular Weight510.57 g/mol
Exact Mass510.21
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-7-(4-fluorophenyl)-N-methyl-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide
SMILESCOc1ccc(CCN(C)C(=O)c2cc(-c3ccc(F)cc3)n3nc(-c4ccccc4)cc3n2)cc1OC
InChIInChI=1S/C30H27FN4O3/c1-34(16-15-20-9-14-27(37-2)28(17-20)38-3)30(36)25-18-26(22-10-12-23(31)13-11-22)35-29(32-25)19-24(33-35)21-7-5-4-6-8-21/h4-14,17-19H,15-16H2,1-3H3
InChIKeyZKFPKUAUMJMESH-UHFFFAOYSA-N
XLogP5.53
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.57
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-phenylpyrazole-5-carboxamide
CID 3902581
N-benzyl-7-(3-methoxyphenyl)-2-phenyl-N-(2-phenylethyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 46079657
2-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylquinoline-4-carboxamide
CID 26826456
N-[2-(3,4-dimethoxyphenyl)ethyl]-N,5-dimethyl-2-phenyltriazole-4-carboxamide
CID 26739400
7-(4-fluorophenyl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidine
CID 12531785
1-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenyl)-N-methylpyrazole-5-carboxamide
CID 42660597
1-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-3-(2-phenylphenyl)urea
CID 171678550
1-[(2,6-difluorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyltriazole-4-carboxamide
CID 25461271
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1H-indazole-3-carboxamide
CID 26826397
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-(1H-pyrazol-5-yl)benzamide
CID 72928420
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-phenoxybenzamide
CID 9468502
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-(2-phenyl-1,3-oxazol-4-yl)acetamide
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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-7-(4-fluorophenyl)-N-methyl-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-7-(4-fluorophenyl)-N-methyl-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide (CID 42877273) is N-[2-(3,4-dimethoxyphenyl)ethyl]-7-(4-fluorophenyl)-N-methyl-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-7-(4-fluorophenyl)-N-methyl-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-7-(4-fluorophenyl)-N-methyl-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide is COc1ccc(CCN(C)C(=O)c2cc(-c3ccc(F)cc3)n3nc(-c4ccccc4)cc3n2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-7-(4-fluorophenyl)-N-methyl-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide?
The InChIKey is ZKFPKUAUMJMESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN4O3/c1-34(16-15-20-9-14-27(37-2)28(17-20)38-3)30(36)25-18-26(22-10-12-23(31)13-11-22)35-29(32-25)19-24(33-35)21-7-5-4-6-8-21/h4-14,17-19H,15-16H2,1-3H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-7-(4-fluorophenyl)-N-methyl-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-7-(4-fluorophenyl)-N-methyl-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide has a molecular weight of 510.57 g/mol, XLogP of 5.53, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-7-(4-fluorophenyl)-N-methyl-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide is sourced from PubChem (CID 42877273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).