[4-[4-(3-chloroanilino)-1H-pyrazol-5-yl]piperazin-1-yl]-phenylmethanone

C20H20ClN5O — CID 57166665

IUPAC[4-[4-(3-chloroanilino)-1H-pyrazol-5-yl]piperazin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCN(c2[nH]ncc2Nc2cccc(Cl)c2)CC1
InChIInChI=1S/C20H20ClN5O/c21-16-7-4-8-17(13-16)23-18-14-22-24-19(18)25-9-11-26(12-10-25)20(27)15-5-2-1-3-6-15/h1-8,13-14,23H,9-12H2,(H,22,24)
InChIKeyIGCFPITZNZLWSK-UHFFFAOYSA-N
MW381.87 g/mol
LogP3.77
Rot. Bonds4

About [4-[4-(3-chloroanilino)-1H-pyrazol-5-yl]piperazin-1-yl]-phenylmethanone

[4-[4-(3-chloroanilino)-1H-pyrazol-5-yl]piperazin-1-yl]-phenylmethanone (PubChem CID 57166665) has the molecular formula C20H20ClN5O and a molecular weight of 381.87 g/mol. Its IUPAC name is [4-[4-(3-chloroanilino)-1H-pyrazol-5-yl]piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[4-(3-chloroanilino)-1H-pyrazol-5-yl]piperazin-1-yl]-phenylmethanone
PubChem CID57166665
Molecular FormulaC20H20ClN5O
Molecular Weight381.87 g/mol
Exact Mass381.14
IUPAC Name[4-[4-(3-chloroanilino)-1H-pyrazol-5-yl]piperazin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCN(c2[nH]ncc2Nc2cccc(Cl)c2)CC1
InChIInChI=1S/C20H20ClN5O/c21-16-7-4-8-17(13-16)23-18-14-22-24-19(18)25-9-11-26(12-10-25)20(27)15-5-2-1-3-6-15/h1-8,13-14,23H,9-12H2,(H,22,24)
InChIKeyIGCFPITZNZLWSK-UHFFFAOYSA-N
XLogP3.77
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.87
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3-chloroanilino)pyrimidin-5-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 109262201
N-[2-[[4-(3-chloroanilino)-1H-pyrazol-5-yl]amino]ethyl]benzamide
CID 57263599
1-[4-[2-(3-chloroanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone
CID 109254682
4-[2-(3-chloroanilino)pyrimidine-5-carbonyl]piperazine-1-carbaldehyde
CID 109254388
[5-(3-chloroanilino)-2H-triazol-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 50929336
4-N-(3-chlorophenyl)-1H-pyrazole-4,5-diamine
CID 57126804
[3-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 1069884
[4-[1-(3-chlorophenyl)imidazol-2-yl]piperazin-1-yl]-phenylmethanone
CID 42111101
(4-anilino-2-pyridinyl)-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 109216106
[4-(3-chloroanilino)piperidin-1-yl]-pyridin-4-ylmethanone
CID 4613355
(2-anilino-5-chlorophenyl)-(4-phenylpiperazin-1-yl)methanone
CID 22330413
N-[3-[4-(3-chlorobenzoyl)piperazine-1-carbonyl]phenyl]acetamide
CID 33140395

Frequently Asked Questions

What is the IUPAC name of [4-[4-(3-chloroanilino)-1H-pyrazol-5-yl]piperazin-1-yl]-phenylmethanone?
The IUPAC name of [4-[4-(3-chloroanilino)-1H-pyrazol-5-yl]piperazin-1-yl]-phenylmethanone (CID 57166665) is [4-[4-(3-chloroanilino)-1H-pyrazol-5-yl]piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[4-(3-chloroanilino)-1H-pyrazol-5-yl]piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [4-[4-(3-chloroanilino)-1H-pyrazol-5-yl]piperazin-1-yl]-phenylmethanone is O=C(c1ccccc1)N1CCN(c2[nH]ncc2Nc2cccc(Cl)c2)CC1.
What is the InChIKey of [4-[4-(3-chloroanilino)-1H-pyrazol-5-yl]piperazin-1-yl]-phenylmethanone?
The InChIKey is IGCFPITZNZLWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O/c21-16-7-4-8-17(13-16)23-18-14-22-24-19(18)25-9-11-26(12-10-25)20(27)15-5-2-1-3-6-15/h1-8,13-14,23H,9-12H2,(H,22,24).
What are the key properties of [4-[4-(3-chloroanilino)-1H-pyrazol-5-yl]piperazin-1-yl]-phenylmethanone?
[4-[4-(3-chloroanilino)-1H-pyrazol-5-yl]piperazin-1-yl]-phenylmethanone has a molecular weight of 381.87 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(3-chloroanilino)-1H-pyrazol-5-yl]piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 57166665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).