N-[(2S)-2-methyl-3-(methylamino)-3-oxopropyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

C16H20N4O3 — CID 95189761

IUPACN-[(2S)-2-methyl-3-(methylamino)-3-oxopropyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
SMILESCNC(=O)[C@@H](C)CNC(=O)c1cc(COc2ccccc2)[nH]n1
InChIInChI=1S/C16H20N4O3/c1-11(15(21)17-2)9-18-16(22)14-8-12(19-20-14)10-23-13-6-4-3-5-7-13/h3-8,11H,9-10H2,1-2H3,(H,17,21)(H,18,22)(H,19,20)/t11-/m0/s1
InChIKeyDWVTWDFOQCWKQD-NSHDSACASA-N
MW316.36 g/mol
LogP1.10
Rot. Bonds7

About N-[(2S)-2-methyl-3-(methylamino)-3-oxopropyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

N-[(2S)-2-methyl-3-(methylamino)-3-oxopropyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide (PubChem CID 95189761) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is N-[(2S)-2-methyl-3-(methylamino)-3-oxopropyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-methyl-3-(methylamino)-3-oxopropyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
PubChem CID95189761
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC NameN-[(2S)-2-methyl-3-(methylamino)-3-oxopropyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
SMILESCNC(=O)[C@@H](C)CNC(=O)c1cc(COc2ccccc2)[nH]n1
InChIInChI=1S/C16H20N4O3/c1-11(15(21)17-2)9-18-16(22)14-8-12(19-20-14)10-23-13-6-4-3-5-7-13/h3-8,11H,9-10H2,1-2H3,(H,17,21)(H,18,22)(H,19,20)/t11-/m0/s1
InChIKeyDWVTWDFOQCWKQD-NSHDSACASA-N
XLogP1.10
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-oxo-2-(propan-2-ylamino)ethyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
CID 56744380
N-(2-acetamidoethyl)-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
CID 56755829
N-[(2R)-butan-2-yl]-N-methyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
CID 95207016
N-(2-hydroxypropyl)-5-[(2-methoxyphenoxy)methyl]-1H-pyrazole-3-carboxamide
CID 56749610
5-[(3-methoxyphenoxy)methyl]-N-[2-(methylamino)-2-oxoethyl]-1H-pyrazole-3-carboxamide
CID 56756097
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
N-[(2-methylphenyl)methyl]-5-(phenoxymethyl)-N-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56755639
N-[(1S)-2-methyl-1-(1-methylimidazol-2-yl)propyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
CID 95197106
N-[(2S)-2-hydroxybutyl]-5-[(2-methoxyphenoxy)methyl]-1H-pyrazole-3-carboxamide
CID 95191354
N-[[(2R)-oxan-2-yl]methyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
CID 42519117
N-[(3R,4R)-4-methoxy-1-propan-2-ylpyrrolidin-3-yl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
CID 133123765

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-methyl-3-(methylamino)-3-oxopropyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(2S)-2-methyl-3-(methylamino)-3-oxopropyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide (CID 95189761) is N-[(2S)-2-methyl-3-(methylamino)-3-oxopropyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-2-methyl-3-(methylamino)-3-oxopropyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(2S)-2-methyl-3-(methylamino)-3-oxopropyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide is CNC(=O)[C@@H](C)CNC(=O)c1cc(COc2ccccc2)[nH]n1.
What is the InChIKey of N-[(2S)-2-methyl-3-(methylamino)-3-oxopropyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide?
The InChIKey is DWVTWDFOQCWKQD-NSHDSACASA-N. The full InChI is InChI=1S/C16H20N4O3/c1-11(15(21)17-2)9-18-16(22)14-8-12(19-20-14)10-23-13-6-4-3-5-7-13/h3-8,11H,9-10H2,1-2H3,(H,17,21)(H,18,22)(H,19,20)/t11-/m0/s1.
What are the key properties of N-[(2S)-2-methyl-3-(methylamino)-3-oxopropyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide?
N-[(2S)-2-methyl-3-(methylamino)-3-oxopropyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide has a molecular weight of 316.36 g/mol, XLogP of 1.10, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-methyl-3-(methylamino)-3-oxopropyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 95189761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).