1-[(3S)-3-[5-amino-1-(4-methoxyphenyl)pyrazole-4-carbonyl]piperidin-1-yl]-3-(1,2-oxazol-5-yl)propan-1-one

C22H25N5O4 — CID 92597106

IUPAC1-[(3S)-3-[5-amino-1-(4-methoxyphenyl)pyrazole-4-carbonyl]piperidin-1-yl]-3-(1,2-oxazol-5-yl)propan-1-one
SMILESCOc1ccc(-n2ncc(C(=O)[C@H]3CCCN(C(=O)CCc4ccno4)C3)c2N)cc1
InChIInChI=1S/C22H25N5O4/c1-30-17-6-4-16(5-7-17)27-22(23)19(13-24-27)21(29)15-3-2-12-26(14-15)20(28)9-8-18-10-11-25-31-18/h4-7,10-11,13,15H,2-3,8-9,12,14,23H2,1H3/t15-/m0/s1
InChIKeyNQPPGMVNZSUULY-HNNXBMFYSA-N
MW423.47 g/mol
LogP2.51
Rot. Bonds7

About 1-[(3S)-3-[5-amino-1-(4-methoxyphenyl)pyrazole-4-carbonyl]piperidin-1-yl]-3-(1,2-oxazol-5-yl)propan-1-one

1-[(3S)-3-[5-amino-1-(4-methoxyphenyl)pyrazole-4-carbonyl]piperidin-1-yl]-3-(1,2-oxazol-5-yl)propan-1-one (PubChem CID 92597106) has the molecular formula C22H25N5O4 and a molecular weight of 423.47 g/mol. Its IUPAC name is 1-[(3S)-3-[5-amino-1-(4-methoxyphenyl)pyrazole-4-carbonyl]piperidin-1-yl]-3-(1,2-oxazol-5-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[5-amino-1-(4-methoxyphenyl)pyrazole-4-carbonyl]piperidin-1-yl]-3-(1,2-oxazol-5-yl)propan-1-one
PubChem CID92597106
Molecular FormulaC22H25N5O4
Molecular Weight423.47 g/mol
Exact Mass423.19
IUPAC Name1-[(3S)-3-[5-amino-1-(4-methoxyphenyl)pyrazole-4-carbonyl]piperidin-1-yl]-3-(1,2-oxazol-5-yl)propan-1-one
SMILESCOc1ccc(-n2ncc(C(=O)[C@H]3CCCN(C(=O)CCc4ccno4)C3)c2N)cc1
InChIInChI=1S/C22H25N5O4/c1-30-17-6-4-16(5-7-17)27-22(23)19(13-24-27)21(29)15-3-2-12-26(14-15)20(28)9-8-18-10-11-25-31-18/h4-7,10-11,13,15H,2-3,8-9,12,14,23H2,1H3/t15-/m0/s1
InChIKeyNQPPGMVNZSUULY-HNNXBMFYSA-N
XLogP2.51
TPSA116.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(3R)-3-[5-amino-1-(4-methoxyphenyl)pyrazole-4-carbonyl]piperidin-1-yl]-4-pyridin-4-ylbutan-1-one
CID 92597097
1-[3-[5-amino-1-(4-fluorophenyl)pyrazole-4-carbonyl]piperidin-1-yl]-3-(3-methoxy-1,2-oxazol-5-yl)propan-1-one
CID 110239695
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]-3-methoxypropan-1-one
CID 92610978
1-[(3R)-3-[5-amino-1-(4-fluorophenyl)pyrazole-4-carbonyl]piperidin-1-yl]-2-methoxyethanone
CID 92610733
1-[3-(5-amino-1-phenylpyrazole-4-carbonyl)pyrrolidin-1-yl]-3-(3-methoxy-1,2-oxazol-5-yl)propan-1-one
CID 110239741
1-[4-[(3R)-3-[5-amino-1-(4-methoxyphenyl)pyrazole-4-carbonyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
CID 92548944
[5-amino-1-(4-methoxyphenyl)pyrazol-4-yl]-[(3S)-1-[(2-ethylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone
CID 92589335
[5-amino-1-(4-methoxyphenyl)pyrazol-4-yl]-[1-(4-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]methanone
CID 110239760
[5-amino-1-(4-methoxyphenyl)pyrazol-4-yl]-[1-(2,4-dimethylpyrimidine-5-carbonyl)pyrrolidin-3-yl]methanone
CID 110239771
1-[(3S)-3-[5-amino-1-(4-methylphenyl)pyrazole-4-carbonyl]piperidin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one
CID 92558455
N-[4-[3-[5-amino-1-(4-methoxyphenyl)pyrazole-4-carbonyl]pyrrolidine-1-carbonyl]phenyl]acetamide
CID 110239763

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[5-amino-1-(4-methoxyphenyl)pyrazole-4-carbonyl]piperidin-1-yl]-3-(1,2-oxazol-5-yl)propan-1-one?
The IUPAC name of 1-[(3S)-3-[5-amino-1-(4-methoxyphenyl)pyrazole-4-carbonyl]piperidin-1-yl]-3-(1,2-oxazol-5-yl)propan-1-one (CID 92597106) is 1-[(3S)-3-[5-amino-1-(4-methoxyphenyl)pyrazole-4-carbonyl]piperidin-1-yl]-3-(1,2-oxazol-5-yl)propan-1-one.
What is the SMILES notation for 1-[(3S)-3-[5-amino-1-(4-methoxyphenyl)pyrazole-4-carbonyl]piperidin-1-yl]-3-(1,2-oxazol-5-yl)propan-1-one?
The canonical SMILES for 1-[(3S)-3-[5-amino-1-(4-methoxyphenyl)pyrazole-4-carbonyl]piperidin-1-yl]-3-(1,2-oxazol-5-yl)propan-1-one is COc1ccc(-n2ncc(C(=O)[C@H]3CCCN(C(=O)CCc4ccno4)C3)c2N)cc1.
What is the InChIKey of 1-[(3S)-3-[5-amino-1-(4-methoxyphenyl)pyrazole-4-carbonyl]piperidin-1-yl]-3-(1,2-oxazol-5-yl)propan-1-one?
The InChIKey is NQPPGMVNZSUULY-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H25N5O4/c1-30-17-6-4-16(5-7-17)27-22(23)19(13-24-27)21(29)15-3-2-12-26(14-15)20(28)9-8-18-10-11-25-31-18/h4-7,10-11,13,15H,2-3,8-9,12,14,23H2,1H3/t15-/m0/s1.
What are the key properties of 1-[(3S)-3-[5-amino-1-(4-methoxyphenyl)pyrazole-4-carbonyl]piperidin-1-yl]-3-(1,2-oxazol-5-yl)propan-1-one?
1-[(3S)-3-[5-amino-1-(4-methoxyphenyl)pyrazole-4-carbonyl]piperidin-1-yl]-3-(1,2-oxazol-5-yl)propan-1-one has a molecular weight of 423.47 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[5-amino-1-(4-methoxyphenyl)pyrazole-4-carbonyl]piperidin-1-yl]-3-(1,2-oxazol-5-yl)propan-1-one is sourced from PubChem (CID 92597106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).