1-[1-(4-benzyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]pyrazole-4-carboxylic acid

C21H22N4O3 — CID 166304225

IUPAC1-[1-(4-benzyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(C2CCCN(C(=O)c3cc(Cc4ccccc4)c[nH]3)C2)c1
InChIInChI=1S/C21H22N4O3/c26-20(19-10-16(11-22-19)9-15-5-2-1-3-6-15)24-8-4-7-18(14-24)25-13-17(12-23-25)21(27)28/h1-3,5-6,10-13,18,22H,4,7-9,14H2,(H,27,28)
InChIKeyQJNVJRKBEXCGGS-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.98
Rot. Bonds5

About 1-[1-(4-benzyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]pyrazole-4-carboxylic acid

1-[1-(4-benzyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]pyrazole-4-carboxylic acid (PubChem CID 166304225) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 1-[1-(4-benzyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(4-benzyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]pyrazole-4-carboxylic acid
PubChem CID166304225
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name1-[1-(4-benzyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(C2CCCN(C(=O)c3cc(Cc4ccccc4)c[nH]3)C2)c1
InChIInChI=1S/C21H22N4O3/c26-20(19-10-16(11-22-19)9-15-5-2-1-3-6-15)24-8-4-7-18(14-24)25-13-17(12-23-25)21(27)28/h1-3,5-6,10-13,18,22H,4,7-9,14H2,(H,27,28)
InChIKeyQJNVJRKBEXCGGS-UHFFFAOYSA-N
XLogP2.98
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(3-methylbenzoyl)piperidin-3-yl]pyrazole-4-carboxylic acid
CID 166193415
ethyl 1-[(3R)-1-(1H-pyrrole-2-carbonyl)piperidin-3-yl]pyrazole-4-carboxylate
CID 97157631
1-[1-(9H-fluoren-9-ylmethoxycarbonyl)piperidin-3-yl]pyrazole-4-carboxylic acid
CID 131453126
1-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]pyrazole-4-carboxylic acid
CID 102561011
1-[(3S)-1-(3-methylfuran-2-carbonyl)piperidin-3-yl]pyrazole-4-carboxylic acid
CID 97332238
1-[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]pyrazole-4-carboxylic acid
CID 75514798
ethyl 1-[(3R)-1-(furan-2-carbonyl)piperidin-3-yl]pyrazole-4-carboxylate
CID 97150039
1-[(3R)-1-[2-(1-methylindol-3-yl)acetyl]piperidin-3-yl]pyrazole-4-carboxylic acid
CID 97252996
(5-benzyl-1H-pyrrol-2-yl)-[3-(triazol-1-yl)piperidin-1-yl]methanone
CID 136565445
(4-benzyl-1H-pyrrol-2-yl)-[4-(5-methyl-1H-pyrazol-4-yl)piperidin-1-yl]methanone
CID 154846097
1-[(3R)-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-3-yl]pyrazole-4-carboxylic acid
CID 97252988
1-[1-(4-tert-butylcyclohexanecarbonyl)piperidin-3-yl]pyrazole-4-carboxylic acid
CID 86814563

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-benzyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[1-(4-benzyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]pyrazole-4-carboxylic acid (CID 166304225) is 1-[1-(4-benzyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-(4-benzyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[1-(4-benzyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]pyrazole-4-carboxylic acid is O=C(O)c1cnn(C2CCCN(C(=O)c3cc(Cc4ccccc4)c[nH]3)C2)c1.
What is the InChIKey of 1-[1-(4-benzyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]pyrazole-4-carboxylic acid?
The InChIKey is QJNVJRKBEXCGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c26-20(19-10-16(11-22-19)9-15-5-2-1-3-6-15)24-8-4-7-18(14-24)25-13-17(12-23-25)21(27)28/h1-3,5-6,10-13,18,22H,4,7-9,14H2,(H,27,28).
What are the key properties of 1-[1-(4-benzyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]pyrazole-4-carboxylic acid?
1-[1-(4-benzyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]pyrazole-4-carboxylic acid has a molecular weight of 378.43 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-benzyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 166304225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).