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

C19H27N7OS — CID 142483135

IUPAC[3-(methylsulfanylamino)pyrazol-1-yl]-[4-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazin-1-yl]methanone
SMILESCSNc1ccn(C(=O)N2CCN(Cc3cccnc3N3CCCC3)CC2)n1
InChIInChI=1S/C19H27N7OS/c1-28-22-17-6-10-26(21-17)19(27)25-13-11-23(12-14-25)15-16-5-4-7-20-18(16)24-8-2-3-9-24/h4-7,10H,2-3,8-9,11-15H2,1H3,(H,21,22)
InChIKeyJKPXQRBQEKYNCF-UHFFFAOYSA-N
MW401.54 g/mol
LogP2.35
Rot. Bonds5

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

[3-(methylsulfanylamino)pyrazol-1-yl]-[4-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazin-1-yl]methanone (PubChem CID 142483135) has the molecular formula C19H27N7OS and a molecular weight of 401.54 g/mol. Its IUPAC name is [3-(methylsulfanylamino)pyrazol-1-yl]-[4-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-(methylsulfanylamino)pyrazol-1-yl]-[4-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazin-1-yl]methanone
PubChem CID142483135
Molecular FormulaC19H27N7OS
Molecular Weight401.54 g/mol
Exact Mass401.20
IUPAC Name[3-(methylsulfanylamino)pyrazol-1-yl]-[4-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazin-1-yl]methanone
SMILESCSNc1ccn(C(=O)N2CCN(Cc3cccnc3N3CCCC3)CC2)n1
InChIInChI=1S/C19H27N7OS/c1-28-22-17-6-10-26(21-17)19(27)25-13-11-23(12-14-25)15-16-5-4-7-20-18(16)24-8-2-3-9-24/h4-7,10H,2-3,8-9,11-15H2,1H3,(H,21,22)
InChIKeyJKPXQRBQEKYNCF-UHFFFAOYSA-N
XLogP2.35
TPSA69.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.54
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]piperazin-1-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone
CID 145315810
[4-[(3-chloro-4-morpholin-4-ylphenyl)methyl]piperazin-1-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone
CID 145315789
[2-[(4-chlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone
CID 142482907
[4-[(4-methyl-2-piperidin-1-ylphenyl)methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone
CID 158132179
[1-[(4-chloro-2-piperidin-1-ylphenyl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone
CID 145315571
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
(2R)-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-2-pyrazol-1-ylpropanamide
CID 94037913
N-[1-[4-[[4-chloro-2-(diethylamino)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide
CID 145315568
2-[4-[(2-morpholin-4-yl-3-pyridinyl)methyl]piperazin-1-yl]ethanol
CID 173270200
1-[4-[(2-amino-3-pyridinyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 62466270
N-[[2-(4-acetylpiperazin-1-yl)-3-pyridinyl]methyl]-2-pyrazol-1-ylbutanamide
CID 56752725
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methanone
CID 37200701

Frequently Asked Questions

What is the IUPAC name of [3-(methylsulfanylamino)pyrazol-1-yl]-[4-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [3-(methylsulfanylamino)pyrazol-1-yl]-[4-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazin-1-yl]methanone (CID 142483135) is [3-(methylsulfanylamino)pyrazol-1-yl]-[4-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [3-(methylsulfanylamino)pyrazol-1-yl]-[4-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [3-(methylsulfanylamino)pyrazol-1-yl]-[4-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazin-1-yl]methanone is CSNc1ccn(C(=O)N2CCN(Cc3cccnc3N3CCCC3)CC2)n1.
What is the InChIKey of [3-(methylsulfanylamino)pyrazol-1-yl]-[4-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazin-1-yl]methanone?
The InChIKey is JKPXQRBQEKYNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N7OS/c1-28-22-17-6-10-26(21-17)19(27)25-13-11-23(12-14-25)15-16-5-4-7-20-18(16)24-8-2-3-9-24/h4-7,10H,2-3,8-9,11-15H2,1H3,(H,21,22).
What are the key properties of [3-(methylsulfanylamino)pyrazol-1-yl]-[4-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazin-1-yl]methanone?
[3-(methylsulfanylamino)pyrazol-1-yl]-[4-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazin-1-yl]methanone has a molecular weight of 401.54 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methylsulfanylamino)pyrazol-1-yl]-[4-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 142483135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).