N-[(2S)-2-(dimethylamino)-2-(2-methylphenyl)ethyl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide

C21H24N4O2 — CID 136808441

IUPACN-[(2S)-2-(dimethylamino)-2-(2-methylphenyl)ethyl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide
SMILESCc1ccccc1[C@@H](CNC(=O)c1cc(-c2ccc(O)cc2)n[nH]1)N(C)C
InChIInChI=1S/C21H24N4O2/c1-14-6-4-5-7-17(14)20(25(2)3)13-22-21(27)19-12-18(23-24-19)15-8-10-16(26)11-9-15/h4-12,20,26H,13H2,1-3H3,(H,22,27)(H,23,24)/t20-/m1/s1
InChIKeyKOHLNNDQQBICPW-HXUWFJFHSA-N
MW364.45 g/mol
LogP3.12
Rot. Bonds6

About N-[(2S)-2-(dimethylamino)-2-(2-methylphenyl)ethyl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide

N-[(2S)-2-(dimethylamino)-2-(2-methylphenyl)ethyl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide (PubChem CID 136808441) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is N-[(2S)-2-(dimethylamino)-2-(2-methylphenyl)ethyl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-(dimethylamino)-2-(2-methylphenyl)ethyl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide
PubChem CID136808441
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC NameN-[(2S)-2-(dimethylamino)-2-(2-methylphenyl)ethyl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide
SMILESCc1ccccc1[C@@H](CNC(=O)c1cc(-c2ccc(O)cc2)n[nH]1)N(C)C
InChIInChI=1S/C21H24N4O2/c1-14-6-4-5-7-17(14)20(25(2)3)13-22-21(27)19-12-18(23-24-19)15-8-10-16(26)11-9-15/h4-12,20,26H,13H2,1-3H3,(H,22,27)(H,23,24)/t20-/m1/s1
InChIKeyKOHLNNDQQBICPW-HXUWFJFHSA-N
XLogP3.12
TPSA81.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-2-(dimethylamino)-2-(2-methylphenyl)ethyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 97124759
N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 167869393
N-(2-ethylbutyl)-3-phenyl-1H-pyrazole-5-carboxamide
CID 115612805
N-[(2-methylphenyl)methyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 8889561
3-(4-methylphenyl)-N-[(2-methylphenyl)methyl]-1H-pyrazole-5-carboxamide
CID 51046542
N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 97134220
3-(4-methoxyphenyl)-N-[(2S)-2-(N-methylanilino)propyl]-1H-pyrazole-5-carboxamide
CID 97135558
2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]ethylcarbamic acid
CID 118877078
(2S)-2-(2-fluorophenyl)-2-[[3-(4-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]acetic acid
CID 136916464
N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-2-fluoro-4-methylbenzamide
CID 56758673
(2S)-2-[[3-(4-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]-3-phenylpropanoic acid
CID 136916526
N-[(E)-1-(4-hydroxyphenyl)propylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 135788611

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(dimethylamino)-2-(2-methylphenyl)ethyl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(2S)-2-(dimethylamino)-2-(2-methylphenyl)ethyl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide (CID 136808441) is N-[(2S)-2-(dimethylamino)-2-(2-methylphenyl)ethyl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-2-(dimethylamino)-2-(2-methylphenyl)ethyl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(2S)-2-(dimethylamino)-2-(2-methylphenyl)ethyl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide is Cc1ccccc1[C@@H](CNC(=O)c1cc(-c2ccc(O)cc2)n[nH]1)N(C)C.
What is the InChIKey of N-[(2S)-2-(dimethylamino)-2-(2-methylphenyl)ethyl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is KOHLNNDQQBICPW-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-14-6-4-5-7-17(14)20(25(2)3)13-22-21(27)19-12-18(23-24-19)15-8-10-16(26)11-9-15/h4-12,20,26H,13H2,1-3H3,(H,22,27)(H,23,24)/t20-/m1/s1.
What are the key properties of N-[(2S)-2-(dimethylamino)-2-(2-methylphenyl)ethyl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide?
N-[(2S)-2-(dimethylamino)-2-(2-methylphenyl)ethyl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 364.45 g/mol, XLogP of 3.12, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(dimethylamino)-2-(2-methylphenyl)ethyl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 136808441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).