N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-(2-methylphenyl)-1H-pyrazole-5-carboxamide

C21H21BrN4O2 — CID 170223677

IUPACN-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-(2-methylphenyl)-1H-pyrazole-5-carboxamide
SMILESCNC(=O)[C@H](Cc1cccc(Br)c1)NC(=O)c1cc(-c2ccccc2C)n[nH]1
InChIInChI=1S/C21H21BrN4O2/c1-13-6-3-4-9-16(13)17-12-19(26-25-17)21(28)24-18(20(27)23-2)11-14-7-5-8-15(22)10-14/h3-10,12,18H,11H2,1-2H3,(H,23,27)(H,24,28)(H,25,26)/t18-/m0/s1
InChIKeyOPTNBLGWYFSLQN-SFHVURJKSA-N
MW441.33 g/mol
LogP3.23
Rot. Bonds6

About N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-(2-methylphenyl)-1H-pyrazole-5-carboxamide

N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-(2-methylphenyl)-1H-pyrazole-5-carboxamide (PubChem CID 170223677) has the molecular formula C21H21BrN4O2 and a molecular weight of 441.33 g/mol. Its IUPAC name is N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-(2-methylphenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-(2-methylphenyl)-1H-pyrazole-5-carboxamide
PubChem CID170223677
Molecular FormulaC21H21BrN4O2
Molecular Weight441.33 g/mol
Exact Mass440.08
IUPAC NameN-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-(2-methylphenyl)-1H-pyrazole-5-carboxamide
SMILESCNC(=O)[C@H](Cc1cccc(Br)c1)NC(=O)c1cc(-c2ccccc2C)n[nH]1
InChIInChI=1S/C21H21BrN4O2/c1-13-6-3-4-9-16(13)17-12-19(26-25-17)21(28)24-18(20(27)23-2)11-14-7-5-8-15(22)10-14/h3-10,12,18H,11H2,1-2H3,(H,23,27)(H,24,28)(H,25,26)/t18-/m0/s1
InChIKeyOPTNBLGWYFSLQN-SFHVURJKSA-N
XLogP3.23
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.33
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-bromophenyl)-N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-1H-pyrazole-5-carboxamide
CID 170223650
N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-(2-nitrophenyl)-1H-pyrazole-5-carboxamide
CID 175861351
1-[(4-bromophenyl)methyl]-N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-phenylpyrazole-5-carboxamide
CID 170223812
N-[2-(methylamino)-2-oxoethyl]-3-(2-methylphenyl)-1H-pyrazole-5-carboxamide
CID 170223675
N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-1-[(3-methylphenyl)methyl]-5-phenylpyrazole-3-carboxamide
CID 175866200
1-benzyl-N-[3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)pyrazole-5-carboxamide
CID 175398280
N-(4-bromo-2-methylphenyl)-3-naphthalen-1-yl-1H-pyrazole-5-carboxamide
CID 51046417
1-(3-bromophenyl)-N-methyl-3-(2-methylphenyl)propan-2-amine
CID 60819427
1-(3-bromophenyl)-N-methyl-4-(2-methylphenyl)butan-2-amine
CID 63528467
(2S)-3-(3-bromophenyl)-2-[3-(2-chlorophenyl)pyrazol-1-yl]-N-methylpropanamide
CID 175934427
N-[(3-bromophenyl)methyl]-3-(3-chlorophenyl)-1H-pyrazole-5-carboxamide
CID 46920544
(2S)-2-[[3-(4-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]-3-phenylpropanoic acid
CID 136916526

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-(2-methylphenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-(2-methylphenyl)-1H-pyrazole-5-carboxamide (CID 170223677) is N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-(2-methylphenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-(2-methylphenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-(2-methylphenyl)-1H-pyrazole-5-carboxamide is CNC(=O)[C@H](Cc1cccc(Br)c1)NC(=O)c1cc(-c2ccccc2C)n[nH]1.
What is the InChIKey of N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-(2-methylphenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is OPTNBLGWYFSLQN-SFHVURJKSA-N. The full InChI is InChI=1S/C21H21BrN4O2/c1-13-6-3-4-9-16(13)17-12-19(26-25-17)21(28)24-18(20(27)23-2)11-14-7-5-8-15(22)10-14/h3-10,12,18H,11H2,1-2H3,(H,23,27)(H,24,28)(H,25,26)/t18-/m0/s1.
What are the key properties of N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-(2-methylphenyl)-1H-pyrazole-5-carboxamide?
N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-(2-methylphenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 441.33 g/mol, XLogP of 3.23, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-(2-methylphenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 170223677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).