3-[4-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]-3,5-dimethylpyrazol-1-yl]propanamide

C20H26N4O3 — CID 122560382

IUPAC3-[4-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]-3,5-dimethylpyrazol-1-yl]propanamide
SMILESCc1nn(CCC(N)=O)c(C)c1-c1ccc(C(=O)N2CCC[C@H]2CO)cc1
InChIInChI=1S/C20H26N4O3/c1-13-19(14(2)24(22-13)11-9-18(21)26)15-5-7-16(8-6-15)20(27)23-10-3-4-17(23)12-25/h5-8,17,25H,3-4,9-12H2,1-2H3,(H2,21,26)/t17-/m0/s1
InChIKeyWDRHHFSVCSSANB-KRWDZBQOSA-N
MW370.45 g/mol
LogP1.64
Rot. Bonds6

About 3-[4-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]-3,5-dimethylpyrazol-1-yl]propanamide

3-[4-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]-3,5-dimethylpyrazol-1-yl]propanamide (PubChem CID 122560382) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is 3-[4-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]-3,5-dimethylpyrazol-1-yl]propanamide.

Molecular Properties

Compound Name3-[4-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]-3,5-dimethylpyrazol-1-yl]propanamide
PubChem CID122560382
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Name3-[4-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]-3,5-dimethylpyrazol-1-yl]propanamide
SMILESCc1nn(CCC(N)=O)c(C)c1-c1ccc(C(=O)N2CCC[C@H]2CO)cc1
InChIInChI=1S/C20H26N4O3/c1-13-19(14(2)24(22-13)11-9-18(21)26)15-5-7-16(8-6-15)20(27)23-10-3-4-17(23)12-25/h5-8,17,25H,3-4,9-12H2,1-2H3,(H2,21,26)/t17-/m0/s1
InChIKeyWDRHHFSVCSSANB-KRWDZBQOSA-N
XLogP1.64
TPSA101.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 79027798
[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]methylurea
CID 79029145
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 79029045
(3-amino-4-methylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107210089
[2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[4-(trifluoromethyl)phenyl]phenyl]methanone
CID 67371292
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-(5-methyl-3,4-dihydropyrazol-2-yl)phenyl]methanone
CID 99608820
2-[4-(4-cyclopentylphenyl)-3,5-dimethylpyrazol-1-yl]acetamide
CID 72855522
(4-amino-1-ethyl-3-methylpyrazol-5-yl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107210010
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-(4-methylpyrazol-1-yl)phenyl]methanone
CID 99698437
4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]benzonitrile
CID 79028617
4-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]benzonitrile
CID 66260511
4-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 39086658

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]-3,5-dimethylpyrazol-1-yl]propanamide?
The IUPAC name of 3-[4-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]-3,5-dimethylpyrazol-1-yl]propanamide (CID 122560382) is 3-[4-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]-3,5-dimethylpyrazol-1-yl]propanamide.
What is the SMILES notation for 3-[4-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]-3,5-dimethylpyrazol-1-yl]propanamide?
The canonical SMILES for 3-[4-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]-3,5-dimethylpyrazol-1-yl]propanamide is Cc1nn(CCC(N)=O)c(C)c1-c1ccc(C(=O)N2CCC[C@H]2CO)cc1.
What is the InChIKey of 3-[4-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]-3,5-dimethylpyrazol-1-yl]propanamide?
The InChIKey is WDRHHFSVCSSANB-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H26N4O3/c1-13-19(14(2)24(22-13)11-9-18(21)26)15-5-7-16(8-6-15)20(27)23-10-3-4-17(23)12-25/h5-8,17,25H,3-4,9-12H2,1-2H3,(H2,21,26)/t17-/m0/s1.
What are the key properties of 3-[4-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]-3,5-dimethylpyrazol-1-yl]propanamide?
3-[4-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]-3,5-dimethylpyrazol-1-yl]propanamide has a molecular weight of 370.45 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]-3,5-dimethylpyrazol-1-yl]propanamide is sourced from PubChem (CID 122560382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).