[3-(3,4-dimethylanilino)piperidin-1-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone

C22H27N5O — CID 45231480

IUPAC[3-(3,4-dimethylanilino)piperidin-1-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone
SMILESCc1ccc(NC2CCCN(C(=O)c3cc(-c4cccn4C)n[nH]3)C2)cc1C
InChIInChI=1S/C22H27N5O/c1-15-8-9-17(12-16(15)2)23-18-6-4-11-27(14-18)22(28)20-13-19(24-25-20)21-7-5-10-26(21)3/h5,7-10,12-13,18,23H,4,6,11,14H2,1-3H3,(H,24,25)
InChIKeyYBVWAJRVNGVYFI-UHFFFAOYSA-N
MW377.49 g/mol
LogP3.75
Rot. Bonds4

About [3-(3,4-dimethylanilino)piperidin-1-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone

[3-(3,4-dimethylanilino)piperidin-1-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone (PubChem CID 45231480) has the molecular formula C22H27N5O and a molecular weight of 377.49 g/mol. Its IUPAC name is [3-(3,4-dimethylanilino)piperidin-1-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone.

Molecular Properties

Compound Name[3-(3,4-dimethylanilino)piperidin-1-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone
PubChem CID45231480
Molecular FormulaC22H27N5O
Molecular Weight377.49 g/mol
Exact Mass377.22
IUPAC Name[3-(3,4-dimethylanilino)piperidin-1-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone
SMILESCc1ccc(NC2CCCN(C(=O)c3cc(-c4cccn4C)n[nH]3)C2)cc1C
InChIInChI=1S/C22H27N5O/c1-15-8-9-17(12-16(15)2)23-18-6-4-11-27(14-18)22(28)20-13-19(24-25-20)21-7-5-10-26(21)3/h5,7-10,12-13,18,23H,4,6,11,14H2,1-3H3,(H,24,25)
InChIKeyYBVWAJRVNGVYFI-UHFFFAOYSA-N
XLogP3.75
TPSA65.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1-methylimidazol-2-yl)-[1-[3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-yl]methanone
CID 70723597
[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]-[4-(pyridin-2-ylamino)piperidin-1-yl]methanone
CID 70722437
4-[3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carbonyl]morpholine-2-carboxylic acid
CID 56908982
(2S)-4-[3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carbonyl]morpholine-2-carboxylic acid
CID 95892043
cyclopentyl-[3-(3,4-dimethylanilino)piperidin-1-yl]methanone
CID 24792136
1-[(3S)-3-(3,4-dimethylanilino)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 42458121
[(3S)-3-(3,4-dimethylanilino)piperidin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 42199059
[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone
CID 70848735
[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone
CID 70719021
1-[3-(3,4-dimethylanilino)piperidin-1-yl]-3-piperidin-1-ylpropan-1-one
CID 45211059
(3,4-dimethoxyphenyl)-[(3R)-3-(3,4-dimethylanilino)piperidin-1-yl]methanone
CID 42509571
4-[(3R)-3-(3,4-dimethylanilino)piperidine-1-carbonyl]benzaldehyde
CID 42462897

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dimethylanilino)piperidin-1-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone?
The IUPAC name of [3-(3,4-dimethylanilino)piperidin-1-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone (CID 45231480) is [3-(3,4-dimethylanilino)piperidin-1-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone.
What is the SMILES notation for [3-(3,4-dimethylanilino)piperidin-1-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone?
The canonical SMILES for [3-(3,4-dimethylanilino)piperidin-1-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone is Cc1ccc(NC2CCCN(C(=O)c3cc(-c4cccn4C)n[nH]3)C2)cc1C.
What is the InChIKey of [3-(3,4-dimethylanilino)piperidin-1-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone?
The InChIKey is YBVWAJRVNGVYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O/c1-15-8-9-17(12-16(15)2)23-18-6-4-11-27(14-18)22(28)20-13-19(24-25-20)21-7-5-10-26(21)3/h5,7-10,12-13,18,23H,4,6,11,14H2,1-3H3,(H,24,25).
What are the key properties of [3-(3,4-dimethylanilino)piperidin-1-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone?
[3-(3,4-dimethylanilino)piperidin-1-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone has a molecular weight of 377.49 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dimethylanilino)piperidin-1-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone is sourced from PubChem (CID 45231480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).