(2S)-N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide

C17H22N4O2 — CID 111104605

IUPAC(2S)-N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
SMILESCc1cc(C)n(-c2ccccc2NC(=O)N2CCC[C@H]2CO)n1
InChIInChI=1S/C17H22N4O2/c1-12-10-13(2)21(19-12)16-8-4-3-7-15(16)18-17(23)20-9-5-6-14(20)11-22/h3-4,7-8,10,14,22H,5-6,9,11H2,1-2H3,(H,18,23)/t14-/m0/s1
InChIKeyNGPOFHOEGAHMRV-AWEZNQCLSA-N
MW314.39 g/mol
LogP2.48
Rot. Bonds3

About (2S)-N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide

(2S)-N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide (PubChem CID 111104605) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is (2S)-N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
PubChem CID111104605
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name(2S)-N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
SMILESCc1cc(C)n(-c2ccccc2NC(=O)N2CCC[C@H]2CO)n1
InChIInChI=1S/C17H22N4O2/c1-12-10-13(2)21(19-12)16-8-4-3-7-15(16)18-17(23)20-9-5-6-14(20)11-22/h3-4,7-8,10,14,22H,5-6,9,11H2,1-2H3,(H,18,23)/t14-/m0/s1
InChIKeyNGPOFHOEGAHMRV-AWEZNQCLSA-N
XLogP2.48
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(hydroxymethyl)-N-[2-(2-methylphenyl)pyrazol-3-yl]pyrrolidine-1-carboxamide
CID 75442974
(2S)-2-(hydroxymethyl)-N-(2-propylphenyl)pyrrolidine-1-carboxamide
CID 111116843
3-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea
CID 109396961
N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
CID 47025805
3-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-1-methyl-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 95597649
N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 47055020
(2S)-N-(2-fluoro-4-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111104556
2-(hydroxymethyl)-N-(1-methyl-2-oxo-3-pyridinyl)pyrrolidine-1-carboxamide
CID 154749331
N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]piperidine-3-carboxamide
CID 119286230
tert-butyl 4-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]carbamoyl]piperazine-1-carboxylate
CID 47033792
(3S)-N-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 97068500
(3R)-N-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 97068501

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (2S)-N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide (CID 111104605) is (2S)-N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide is Cc1cc(C)n(-c2ccccc2NC(=O)N2CCC[C@H]2CO)n1.
What is the InChIKey of (2S)-N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
The InChIKey is NGPOFHOEGAHMRV-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-12-10-13(2)21(19-12)16-8-4-3-7-15(16)18-17(23)20-9-5-6-14(20)11-22/h3-4,7-8,10,14,22H,5-6,9,11H2,1-2H3,(H,18,23)/t14-/m0/s1.
What are the key properties of (2S)-N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
(2S)-N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide has a molecular weight of 314.39 g/mol, XLogP of 2.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 111104605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).