N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-5-[(3-methoxyphenoxy)methyl]-1H-pyrazole-3-carboxamide

C17H22N4O4 — CID 56750387

IUPACN-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-5-[(3-methoxyphenoxy)methyl]-1H-pyrazole-3-carboxamide
SMILESCOc1cccc(OCc2cc(C(=O)N[C@H](C(N)=O)C(C)C)n[nH]2)c1
InChIInChI=1S/C17H22N4O4/c1-10(2)15(16(18)22)19-17(23)14-7-11(20-21-14)9-25-13-6-4-5-12(8-13)24-3/h4-8,10,15H,9H2,1-3H3,(H2,18,22)(H,19,23)(H,20,21)/t15-/m0/s1
InChIKeyAQDRYSBNRPXGPX-HNNXBMFYSA-N
MW346.39 g/mol
LogP1.24
Rot. Bonds8

About N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-5-[(3-methoxyphenoxy)methyl]-1H-pyrazole-3-carboxamide

N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-5-[(3-methoxyphenoxy)methyl]-1H-pyrazole-3-carboxamide (PubChem CID 56750387) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-5-[(3-methoxyphenoxy)methyl]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-5-[(3-methoxyphenoxy)methyl]-1H-pyrazole-3-carboxamide
PubChem CID56750387
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC NameN-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-5-[(3-methoxyphenoxy)methyl]-1H-pyrazole-3-carboxamide
SMILESCOc1cccc(OCc2cc(C(=O)N[C@H](C(N)=O)C(C)C)n[nH]2)c1
InChIInChI=1S/C17H22N4O4/c1-10(2)15(16(18)22)19-17(23)14-7-11(20-21-14)9-25-13-6-4-5-12(8-13)24-3/h4-8,10,15H,9H2,1-3H3,(H2,18,22)(H,19,23)(H,20,21)/t15-/m0/s1
InChIKeyAQDRYSBNRPXGPX-HNNXBMFYSA-N
XLogP1.24
TPSA119.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(3-acetylphenoxy)methyl]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-1H-pyrazole-3-carboxamide
CID 56745437
5-[(3-methoxyphenoxy)methyl]-N-[2-(methylamino)-2-oxoethyl]-1H-pyrazole-3-carboxamide
CID 56756097
N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]-5-(2-methylpropyl)-1H-pyrazole-3-carboxamide
CID 95615872
5-[(3-methoxyphenoxy)methyl]-N-(pyridin-4-ylmethyl)-1H-pyrazole-3-carboxamide
CID 42197018
N-[(2S)-1-methoxypropan-2-yl]-5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazole-3-carboxamide
CID 26396732
N-[(2R)-butan-2-yl]-5-[(2-chloro-4-methoxyphenoxy)methyl]-1H-pyrazole-3-carboxamide
CID 42197499
5-[(2-chloro-4-methoxyphenoxy)methyl]-N-[(2S)-4-hydroxybutan-2-yl]-1H-pyrazole-3-carboxamide
CID 95394193
5-[(2-chloro-4-methoxyphenoxy)methyl]-N-(1,3-dihydroxypropan-2-yl)-1H-pyrazole-3-carboxamide
CID 56872792
ethyl 4-[5-[(3-methoxyphenoxy)methyl]-1H-pyrazole-3-carbonyl]piperazine-1-carboxylate
CID 42591314
N-[2-oxo-2-(propan-2-ylamino)ethyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
CID 56744380
N-[(1S)-1-(4-hydroxyphenyl)propyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
CID 95218567
5-[(2-methoxyphenoxy)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]-1H-pyrazole-3-carboxamide
CID 56872415

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-5-[(3-methoxyphenoxy)methyl]-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-5-[(3-methoxyphenoxy)methyl]-1H-pyrazole-3-carboxamide (CID 56750387) is N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-5-[(3-methoxyphenoxy)methyl]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-5-[(3-methoxyphenoxy)methyl]-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-5-[(3-methoxyphenoxy)methyl]-1H-pyrazole-3-carboxamide is COc1cccc(OCc2cc(C(=O)N[C@H](C(N)=O)C(C)C)n[nH]2)c1.
What is the InChIKey of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-5-[(3-methoxyphenoxy)methyl]-1H-pyrazole-3-carboxamide?
The InChIKey is AQDRYSBNRPXGPX-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H22N4O4/c1-10(2)15(16(18)22)19-17(23)14-7-11(20-21-14)9-25-13-6-4-5-12(8-13)24-3/h4-8,10,15H,9H2,1-3H3,(H2,18,22)(H,19,23)(H,20,21)/t15-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-5-[(3-methoxyphenoxy)methyl]-1H-pyrazole-3-carboxamide?
N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-5-[(3-methoxyphenoxy)methyl]-1H-pyrazole-3-carboxamide has a molecular weight of 346.39 g/mol, XLogP of 1.24, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-5-[(3-methoxyphenoxy)methyl]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 56750387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).