N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazole-4-carboxamide

C25H29N5O3 — CID 46510476

IUPACN-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazole-4-carboxamide
SMILESCOc1cccc(-c2nn(-c3ccc(C)cc3)cc2C(=O)NC2CCN(CC(N)=O)CC2)c1
InChIInChI=1S/C25H29N5O3/c1-17-6-8-20(9-7-17)30-15-22(24(28-30)18-4-3-5-21(14-18)33-2)25(32)27-19-10-12-29(13-11-19)16-23(26)31/h3-9,14-15,19H,10-13,16H2,1-2H3,(H2,26,31)(H,27,32)
InChIKeyRUAXAHPGRIVLDI-UHFFFAOYSA-N
MW447.54 g/mol
LogP2.54
Rot. Bonds7

About N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazole-4-carboxamide

N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazole-4-carboxamide (PubChem CID 46510476) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazole-4-carboxamide
PubChem CID46510476
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC NameN-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazole-4-carboxamide
SMILESCOc1cccc(-c2nn(-c3ccc(C)cc3)cc2C(=O)NC2CCN(CC(N)=O)CC2)c1
InChIInChI=1S/C25H29N5O3/c1-17-6-8-20(9-7-17)30-15-22(24(28-30)18-4-3-5-21(14-18)33-2)25(32)27-19-10-12-29(13-11-19)16-23(26)31/h3-9,14-15,19H,10-13,16H2,1-2H3,(H2,26,31)(H,27,32)
InChIKeyRUAXAHPGRIVLDI-UHFFFAOYSA-N
XLogP2.54
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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N-(3-amino-2-methylpropyl)-3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazole-4-carboxamide;hydrochloride
CID 119998111
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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazole-4-carboxamide?
The IUPAC name of N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazole-4-carboxamide (CID 46510476) is N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazole-4-carboxamide is COc1cccc(-c2nn(-c3ccc(C)cc3)cc2C(=O)NC2CCN(CC(N)=O)CC2)c1.
What is the InChIKey of N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazole-4-carboxamide?
The InChIKey is RUAXAHPGRIVLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-17-6-8-20(9-7-17)30-15-22(24(28-30)18-4-3-5-21(14-18)33-2)25(32)27-19-10-12-29(13-11-19)16-23(26)31/h3-9,14-15,19H,10-13,16H2,1-2H3,(H2,26,31)(H,27,32).
What are the key properties of N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazole-4-carboxamide?
N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazole-4-carboxamide has a molecular weight of 447.54 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 46510476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).