1-[(3R)-3-[5-amino-1-(4-methylphenyl)pyrazole-4-carbonyl]pyrrolidin-1-yl]-3-[methyl(pyridin-2-ylmethyl)amino]propan-1-one

C25H30N6O2 — CID 92558506

IUPAC1-[(3R)-3-[5-amino-1-(4-methylphenyl)pyrazole-4-carbonyl]pyrrolidin-1-yl]-3-[methyl(pyridin-2-ylmethyl)amino]propan-1-one
SMILESCc1ccc(-n2ncc(C(=O)[C@@H]3CCN(C(=O)CCN(C)Cc4ccccn4)C3)c2N)cc1
InChIInChI=1S/C25H30N6O2/c1-18-6-8-21(9-7-18)31-25(26)22(15-28-31)24(33)19-10-14-30(16-19)23(32)11-13-29(2)17-20-5-3-4-12-27-20/h3-9,12,15,19H,10-11,13-14,16-17,26H2,1-2H3/t19-/m1/s1
InChIKeyFLMJSSCGSJWKHC-LJQANCHMSA-N
MW446.56 g/mol
LogP2.71
Rot. Bonds8

About 1-[(3R)-3-[5-amino-1-(4-methylphenyl)pyrazole-4-carbonyl]pyrrolidin-1-yl]-3-[methyl(pyridin-2-ylmethyl)amino]propan-1-one

1-[(3R)-3-[5-amino-1-(4-methylphenyl)pyrazole-4-carbonyl]pyrrolidin-1-yl]-3-[methyl(pyridin-2-ylmethyl)amino]propan-1-one (PubChem CID 92558506) has the molecular formula C25H30N6O2 and a molecular weight of 446.56 g/mol. Its IUPAC name is 1-[(3R)-3-[5-amino-1-(4-methylphenyl)pyrazole-4-carbonyl]pyrrolidin-1-yl]-3-[methyl(pyridin-2-ylmethyl)amino]propan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[5-amino-1-(4-methylphenyl)pyrazole-4-carbonyl]pyrrolidin-1-yl]-3-[methyl(pyridin-2-ylmethyl)amino]propan-1-one
PubChem CID92558506
Molecular FormulaC25H30N6O2
Molecular Weight446.56 g/mol
Exact Mass446.24
IUPAC Name1-[(3R)-3-[5-amino-1-(4-methylphenyl)pyrazole-4-carbonyl]pyrrolidin-1-yl]-3-[methyl(pyridin-2-ylmethyl)amino]propan-1-one
SMILESCc1ccc(-n2ncc(C(=O)[C@@H]3CCN(C(=O)CCN(C)Cc4ccccn4)C3)c2N)cc1
InChIInChI=1S/C25H30N6O2/c1-18-6-8-21(9-7-18)31-25(26)22(15-28-31)24(33)19-10-14-30(16-19)23(32)11-13-29(2)17-20-5-3-4-12-27-20/h3-9,12,15,19H,10-11,13-14,16-17,26H2,1-2H3/t19-/m1/s1
InChIKeyFLMJSSCGSJWKHC-LJQANCHMSA-N
XLogP2.71
TPSA97.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(3R)-3-[5-amino-1-(4-methylphenyl)pyrazole-4-carbonyl]pyrrolidin-1-yl]-4-pyridin-2-ylbutan-1-one
CID 92558500
1-[(3R)-3-[5-amino-1-(4-methylphenyl)pyrazole-4-carbonyl]pyrrolidin-1-yl]-3-[methyl(pyridin-3-ylmethyl)amino]propan-1-one
CID 92558508
1-[3-(5-amino-1-phenylpyrazole-4-carbonyl)pyrrolidin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one
CID 110239743
1-[3-(5-amino-1-phenylpyrazole-4-carbonyl)pyrrolidin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one
CID 110239744
1-[4-[3-(5-amino-1-phenylpyrazole-4-carbonyl)pyrrolidin-1-yl]-4-oxobutyl]-4,6-dimethylpyrimidin-2-one
CID 110239747
(5-amino-1-phenylpyrazol-4-yl)-(1-benzoylpyrrolidin-3-yl)methanone
CID 110239730
1-[(3R)-3-[5-amino-1-(4-fluorophenyl)pyrazole-4-carbonyl]piperidin-1-yl]-3-methoxypropan-1-one
CID 92610978
1-[(3R)-3-[5-amino-1-(4-methoxyphenyl)pyrazole-4-carbonyl]pyrrolidin-1-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one
CID 92605607
1-[(3R)-3-[5-amino-1-(4-fluorophenyl)pyrazole-4-carbonyl]piperidin-1-yl]-2-methoxyethanone
CID 92610733
1-[(3S)-3-(5-amino-1-phenylpyrazole-4-carbonyl)piperidin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one
CID 92603392
3-[methyl(pyridin-2-ylmethyl)amino]-1-(4-pyrazin-2-ylpiperidin-1-yl)propan-1-one
CID 175652345
3-[methyl(pyridin-2-ylmethyl)amino]-1-piperazin-1-ylpropan-1-one
CID 55085672

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[5-amino-1-(4-methylphenyl)pyrazole-4-carbonyl]pyrrolidin-1-yl]-3-[methyl(pyridin-2-ylmethyl)amino]propan-1-one?
The IUPAC name of 1-[(3R)-3-[5-amino-1-(4-methylphenyl)pyrazole-4-carbonyl]pyrrolidin-1-yl]-3-[methyl(pyridin-2-ylmethyl)amino]propan-1-one (CID 92558506) is 1-[(3R)-3-[5-amino-1-(4-methylphenyl)pyrazole-4-carbonyl]pyrrolidin-1-yl]-3-[methyl(pyridin-2-ylmethyl)amino]propan-1-one.
What is the SMILES notation for 1-[(3R)-3-[5-amino-1-(4-methylphenyl)pyrazole-4-carbonyl]pyrrolidin-1-yl]-3-[methyl(pyridin-2-ylmethyl)amino]propan-1-one?
The canonical SMILES for 1-[(3R)-3-[5-amino-1-(4-methylphenyl)pyrazole-4-carbonyl]pyrrolidin-1-yl]-3-[methyl(pyridin-2-ylmethyl)amino]propan-1-one is Cc1ccc(-n2ncc(C(=O)[C@@H]3CCN(C(=O)CCN(C)Cc4ccccn4)C3)c2N)cc1.
What is the InChIKey of 1-[(3R)-3-[5-amino-1-(4-methylphenyl)pyrazole-4-carbonyl]pyrrolidin-1-yl]-3-[methyl(pyridin-2-ylmethyl)amino]propan-1-one?
The InChIKey is FLMJSSCGSJWKHC-LJQANCHMSA-N. The full InChI is InChI=1S/C25H30N6O2/c1-18-6-8-21(9-7-18)31-25(26)22(15-28-31)24(33)19-10-14-30(16-19)23(32)11-13-29(2)17-20-5-3-4-12-27-20/h3-9,12,15,19H,10-11,13-14,16-17,26H2,1-2H3/t19-/m1/s1.
What are the key properties of 1-[(3R)-3-[5-amino-1-(4-methylphenyl)pyrazole-4-carbonyl]pyrrolidin-1-yl]-3-[methyl(pyridin-2-ylmethyl)amino]propan-1-one?
1-[(3R)-3-[5-amino-1-(4-methylphenyl)pyrazole-4-carbonyl]pyrrolidin-1-yl]-3-[methyl(pyridin-2-ylmethyl)amino]propan-1-one has a molecular weight of 446.56 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[5-amino-1-(4-methylphenyl)pyrazole-4-carbonyl]pyrrolidin-1-yl]-3-[methyl(pyridin-2-ylmethyl)amino]propan-1-one is sourced from PubChem (CID 92558506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).