[4-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]piperazin-1-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone

C20H27ClN6OS — CID 145315810

IUPAC[4-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]piperazin-1-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone
SMILESCSNc1ccn(C(=O)N2CCN(Cc3ccc(Cl)cc3N3CCCC3)CC2)n1
InChIInChI=1S/C20H27ClN6OS/c1-29-23-19-6-9-27(22-19)20(28)26-12-10-24(11-13-26)15-16-4-5-17(21)14-18(16)25-7-2-3-8-25/h4-6,9,14H,2-3,7-8,10-13,15H2,1H3,(H,22,23)
InChIKeyIVCJICYZQVCFNP-UHFFFAOYSA-N
MW435.00 g/mol
LogP3.61
Rot. Bonds5

About [4-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]piperazin-1-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone

[4-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]piperazin-1-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone (PubChem CID 145315810) has the molecular formula C20H27ClN6OS and a molecular weight of 435.00 g/mol. Its IUPAC name is [4-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]piperazin-1-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone.

Molecular Properties

Compound Name[4-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]piperazin-1-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone
PubChem CID145315810
Molecular FormulaC20H27ClN6OS
Molecular Weight435.00 g/mol
Exact Mass434.17
IUPAC Name[4-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]piperazin-1-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone
SMILESCSNc1ccn(C(=O)N2CCN(Cc3ccc(Cl)cc3N3CCCC3)CC2)n1
InChIInChI=1S/C20H27ClN6OS/c1-29-23-19-6-9-27(22-19)20(28)26-12-10-24(11-13-26)15-16-4-5-17(21)14-18(16)25-7-2-3-8-25/h4-6,9,14H,2-3,7-8,10-13,15H2,1H3,(H,22,23)
InChIKeyIVCJICYZQVCFNP-UHFFFAOYSA-N
XLogP3.61
TPSA56.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.00
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-[(4-chloro-2-piperidin-1-ylphenyl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone
CID 145315571
N-[1-[4-[(4-chloro-2-morpholin-4-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide
CID 135332264
[3-(methylsulfanylamino)pyrazol-1-yl]-[4-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazin-1-yl]methanone
CID 142483135
(4-chloropyrazol-1-yl)-[4-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]piperazin-1-yl]methanone
CID 118526712
[4-[(3-chloro-4-morpholin-4-ylphenyl)methyl]piperazin-1-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone
CID 145315789
[4-[(4-methyl-2-piperidin-1-ylphenyl)methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone
CID 158132179
N-[1-[4-[[4-chloro-2-(8-oxa-2-azaspiro[4.5]decan-2-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide
CID 135332034
acetyl chloride;(3-aminopyrazol-1-yl)-[4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazin-1-yl]methanone;N-[1-[4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide
CID 158524917
[3-(methylsulfanylamino)pyrazol-1-yl]-[4-[[2-[4-(2H-tetrazol-5-yl)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 155062159
[4-[[4-chloro-2-(8-oxa-2-azaspiro[4.5]decan-2-yl)phenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone
CID 157274084
N-[1-[4-[[4-chloro-2-(diethylamino)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide
CID 145315568
N-[1-[4-[[2-(azetidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 139413173

Frequently Asked Questions

What is the IUPAC name of [4-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]piperazin-1-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone?
The IUPAC name of [4-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]piperazin-1-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone (CID 145315810) is [4-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]piperazin-1-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone.
What is the SMILES notation for [4-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]piperazin-1-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone?
The canonical SMILES for [4-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]piperazin-1-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone is CSNc1ccn(C(=O)N2CCN(Cc3ccc(Cl)cc3N3CCCC3)CC2)n1.
What is the InChIKey of [4-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]piperazin-1-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone?
The InChIKey is IVCJICYZQVCFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN6OS/c1-29-23-19-6-9-27(22-19)20(28)26-12-10-24(11-13-26)15-16-4-5-17(21)14-18(16)25-7-2-3-8-25/h4-6,9,14H,2-3,7-8,10-13,15H2,1H3,(H,22,23).
What are the key properties of [4-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]piperazin-1-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone?
[4-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]piperazin-1-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone has a molecular weight of 435.00 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]piperazin-1-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone is sourced from PubChem (CID 145315810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).