N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-2-(6-methoxy-2-pyridinyl)-5-methylpyrazole-3-carboxamide

C21H21N5O4 — CID 142753586

IUPACN-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-2-(6-methoxy-2-pyridinyl)-5-methylpyrazole-3-carboxamide
SMILESCOc1cccc(-n2nc(C)cc2C(=O)N[C@@H](Cc2ccccc2)C(=O)C(N)=O)n1
InChIInChI=1S/C21H21N5O4/c1-13-11-16(26(25-13)17-9-6-10-18(24-17)30-2)21(29)23-15(19(27)20(22)28)12-14-7-4-3-5-8-14/h3-11,15H,12H2,1-2H3,(H2,22,28)(H,23,29)/t15-/m0/s1
InChIKeyRMCHPODCOUKVCY-HNNXBMFYSA-N
MW407.43 g/mol
LogP0.98
Rot. Bonds8

About N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-2-(6-methoxy-2-pyridinyl)-5-methylpyrazole-3-carboxamide

N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-2-(6-methoxy-2-pyridinyl)-5-methylpyrazole-3-carboxamide (PubChem CID 142753586) has the molecular formula C21H21N5O4 and a molecular weight of 407.43 g/mol. Its IUPAC name is N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-2-(6-methoxy-2-pyridinyl)-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-2-(6-methoxy-2-pyridinyl)-5-methylpyrazole-3-carboxamide
PubChem CID142753586
Molecular FormulaC21H21N5O4
Molecular Weight407.43 g/mol
Exact Mass407.16
IUPAC NameN-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-2-(6-methoxy-2-pyridinyl)-5-methylpyrazole-3-carboxamide
SMILESCOc1cccc(-n2nc(C)cc2C(=O)N[C@@H](Cc2ccccc2)C(=O)C(N)=O)n1
InChIInChI=1S/C21H21N5O4/c1-13-11-16(26(25-13)17-9-6-10-18(24-17)30-2)21(29)23-15(19(27)20(22)28)12-14-7-4-3-5-8-14/h3-11,15H,12H2,1-2H3,(H2,22,28)(H,23,29)/t15-/m0/s1
InChIKeyRMCHPODCOUKVCY-HNNXBMFYSA-N
XLogP0.98
TPSA129.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-(6-methyl-2-pyridinyl)pyrazole-3-carboxamide
CID 142753634
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-(3-methylphenyl)pyrazole-3-carboxamide
CID 165387000
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-[4-(phenylmethoxymethyl)phenyl]pyrazole-3-carboxamide
CID 142753807
methyl N-[[4-[5-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate
CID 142753803
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-[(benzylamino)methyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 142316952
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[4-[(benzylamino)methyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 134397170
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazole-3-carboxamide
CID 142753808
3-[(5-methyl-2-pyridin-2-ylpyrazole-3-carbonyl)amino]-2-oxo-4-phenylbutanoic acid
CID 153386087
2-[3-(acetamidomethyl)phenyl]-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methylpyrazole-3-carboxamide
CID 134397013
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[4-(3-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 134397042
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-(4-methyl-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide
CID 142753623
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-(4-methylsulfonylphenyl)pyrazole-3-carboxamide
CID 142753795

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-2-(6-methoxy-2-pyridinyl)-5-methylpyrazole-3-carboxamide?
The IUPAC name of N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-2-(6-methoxy-2-pyridinyl)-5-methylpyrazole-3-carboxamide (CID 142753586) is N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-2-(6-methoxy-2-pyridinyl)-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-2-(6-methoxy-2-pyridinyl)-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-2-(6-methoxy-2-pyridinyl)-5-methylpyrazole-3-carboxamide is COc1cccc(-n2nc(C)cc2C(=O)N[C@@H](Cc2ccccc2)C(=O)C(N)=O)n1.
What is the InChIKey of N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-2-(6-methoxy-2-pyridinyl)-5-methylpyrazole-3-carboxamide?
The InChIKey is RMCHPODCOUKVCY-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H21N5O4/c1-13-11-16(26(25-13)17-9-6-10-18(24-17)30-2)21(29)23-15(19(27)20(22)28)12-14-7-4-3-5-8-14/h3-11,15H,12H2,1-2H3,(H2,22,28)(H,23,29)/t15-/m0/s1.
What are the key properties of N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-2-(6-methoxy-2-pyridinyl)-5-methylpyrazole-3-carboxamide?
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-2-(6-methoxy-2-pyridinyl)-5-methylpyrazole-3-carboxamide has a molecular weight of 407.43 g/mol, XLogP of 0.98, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-2-(6-methoxy-2-pyridinyl)-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 142753586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).