N-[2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-(2-fluorophenyl)-1H-pyrazole-5-carboxamide

C25H27FN4O4 — CID 3153677

IUPACN-[2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-(2-fluorophenyl)-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(C(C(=O)NC2CCCC2)N(C(=O)c2ccn[nH]2)c2ccccc2F)cc1OC
InChIInChI=1S/C25H27FN4O4/c1-33-21-12-11-16(15-22(21)34-2)23(24(31)28-17-7-3-4-8-17)30(20-10-6-5-9-18(20)26)25(32)19-13-14-27-29-19/h5-6,9-15,17,23H,3-4,7-8H2,1-2H3,(H,27,29)(H,28,31)
InChIKeyZIQOBZVRHPWUHE-UHFFFAOYSA-N
MW466.51 g/mol
LogP4.01
Rot. Bonds8

About N-[2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-(2-fluorophenyl)-1H-pyrazole-5-carboxamide

N-[2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-(2-fluorophenyl)-1H-pyrazole-5-carboxamide (PubChem CID 3153677) has the molecular formula C25H27FN4O4 and a molecular weight of 466.51 g/mol. Its IUPAC name is N-[2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-(2-fluorophenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-(2-fluorophenyl)-1H-pyrazole-5-carboxamide
PubChem CID3153677
Molecular FormulaC25H27FN4O4
Molecular Weight466.51 g/mol
Exact Mass466.20
IUPAC NameN-[2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-(2-fluorophenyl)-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(C(C(=O)NC2CCCC2)N(C(=O)c2ccn[nH]2)c2ccccc2F)cc1OC
InChIInChI=1S/C25H27FN4O4/c1-33-21-12-11-16(15-22(21)34-2)23(24(31)28-17-7-3-4-8-17)30(20-10-6-5-9-18(20)26)25(32)19-13-14-27-29-19/h5-6,9-15,17,23H,3-4,7-8H2,1-2H3,(H,27,29)(H,28,31)
InChIKeyZIQOBZVRHPWUHE-UHFFFAOYSA-N
XLogP4.01
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-(2-fluorophenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-(2-fluorophenyl)-1H-pyrazole-5-carboxamide (CID 3153677) is N-[2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-(2-fluorophenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-(2-fluorophenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-(2-fluorophenyl)-1H-pyrazole-5-carboxamide is COc1ccc(C(C(=O)NC2CCCC2)N(C(=O)c2ccn[nH]2)c2ccccc2F)cc1OC.
What is the InChIKey of N-[2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-(2-fluorophenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is ZIQOBZVRHPWUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O4/c1-33-21-12-11-16(15-22(21)34-2)23(24(31)28-17-7-3-4-8-17)30(20-10-6-5-9-18(20)26)25(32)19-13-14-27-29-19/h5-6,9-15,17,23H,3-4,7-8H2,1-2H3,(H,27,29)(H,28,31).
What are the key properties of N-[2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-(2-fluorophenyl)-1H-pyrazole-5-carboxamide?
N-[2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-(2-fluorophenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 466.51 g/mol, XLogP of 4.01, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-(2-fluorophenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 3153677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).