(1-benzylpyrrol-2-yl)-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]methanone

C20H22N4O — CID 95158674

IUPAC(1-benzylpyrrol-2-yl)-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]methanone
SMILESO=C(c1cccn1Cc1ccccc1)N1CCC[C@@H](n2cccn2)C1
InChIInChI=1S/C20H22N4O/c25-20(23-13-4-9-18(16-23)24-14-6-11-21-24)19-10-5-12-22(19)15-17-7-2-1-3-8-17/h1-3,5-8,10-12,14,18H,4,9,13,15-16H2/t18-/m1/s1
InChIKeyPRAXYPSBGKUXCS-GOSISDBHSA-N
MW334.42 g/mol
LogP3.21
Rot. Bonds4

About (1-benzylpyrrol-2-yl)-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]methanone

(1-benzylpyrrol-2-yl)-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]methanone (PubChem CID 95158674) has the molecular formula C20H22N4O and a molecular weight of 334.42 g/mol. Its IUPAC name is (1-benzylpyrrol-2-yl)-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name(1-benzylpyrrol-2-yl)-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]methanone
PubChem CID95158674
Molecular FormulaC20H22N4O
Molecular Weight334.42 g/mol
Exact Mass334.18
IUPAC Name(1-benzylpyrrol-2-yl)-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]methanone
SMILESO=C(c1cccn1Cc1ccccc1)N1CCC[C@@H](n2cccn2)C1
InChIInChI=1S/C20H22N4O/c25-20(23-13-4-9-18(16-23)24-14-6-11-21-24)19-10-5-12-22(19)15-17-7-2-1-3-8-17/h1-3,5-8,10-12,14,18H,4,9,13,15-16H2/t18-/m1/s1
InChIKeyPRAXYPSBGKUXCS-GOSISDBHSA-N
XLogP3.21
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(2-phenylethyl)pyrrol-2-yl]-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]methanone
CID 95287919
[(3R)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]methanone
CID 95285064
[4-(pyrazol-1-ylmethyl)phenyl]-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]methanone
CID 95277241
[(3S)-3-imidazol-1-ylpiperidin-1-yl]-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]methanone
CID 95346001
[1-(3-iodophenyl)pyrrol-2-yl]-(3-pyrazol-1-ylpiperidin-1-yl)methanone
CID 86881866
[3-(aminomethyl)pyrrolidin-1-yl]-(1-benzylpyrrol-2-yl)methanone
CID 62061622
(4-aminophenyl)-(3-pyrazol-1-ylpiperidin-1-yl)methanone
CID 110474500
phenyl 3-pyrazol-1-ylpiperidine-1-carboxylate
CID 110472446
[(3S)-3-pyrazol-1-ylpiperidin-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone
CID 95282730
1-methyl-3-[(3S)-3-pyrazol-1-ylpiperidine-1-carbonyl]pyridin-2-one
CID 95383189
[(3R)-3-pyrazol-1-ylpiperidin-1-yl]-thiophen-3-ylmethanone
CID 95383030
2-benzyl-6-(3-pyrazol-1-ylpiperidine-1-carbonyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 86891881

Frequently Asked Questions

What is the IUPAC name of (1-benzylpyrrol-2-yl)-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]methanone?
The IUPAC name of (1-benzylpyrrol-2-yl)-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]methanone (CID 95158674) is (1-benzylpyrrol-2-yl)-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]methanone.
What is the SMILES notation for (1-benzylpyrrol-2-yl)-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]methanone?
The canonical SMILES for (1-benzylpyrrol-2-yl)-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]methanone is O=C(c1cccn1Cc1ccccc1)N1CCC[C@@H](n2cccn2)C1.
What is the InChIKey of (1-benzylpyrrol-2-yl)-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]methanone?
The InChIKey is PRAXYPSBGKUXCS-GOSISDBHSA-N. The full InChI is InChI=1S/C20H22N4O/c25-20(23-13-4-9-18(16-23)24-14-6-11-21-24)19-10-5-12-22(19)15-17-7-2-1-3-8-17/h1-3,5-8,10-12,14,18H,4,9,13,15-16H2/t18-/m1/s1.
What are the key properties of (1-benzylpyrrol-2-yl)-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]methanone?
(1-benzylpyrrol-2-yl)-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]methanone has a molecular weight of 334.42 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylpyrrol-2-yl)-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]methanone is sourced from PubChem (CID 95158674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).