2-chloro-5-methylsulfanyl-N-[1-(5-pyrrolidin-1-ylpyrimidin-2-yl)pyrazol-4-yl]benzamide

C19H19ClN6OS — CID 53167948

IUPAC2-chloro-5-methylsulfanyl-N-[1-(5-pyrrolidin-1-ylpyrimidin-2-yl)pyrazol-4-yl]benzamide
SMILESCSc1ccc(Cl)c(C(=O)Nc2cnn(-c3ncc(N4CCCC4)cn3)c2)c1
InChIInChI=1S/C19H19ClN6OS/c1-28-15-4-5-17(20)16(8-15)18(27)24-13-9-23-26(12-13)19-21-10-14(11-22-19)25-6-2-3-7-25/h4-5,8-12H,2-3,6-7H2,1H3,(H,24,27)
InChIKeyHWPNJGGQSMAMFX-UHFFFAOYSA-N
MW414.92 g/mol
LogP3.89
Rot. Bonds5

About 2-chloro-5-methylsulfanyl-N-[1-(5-pyrrolidin-1-ylpyrimidin-2-yl)pyrazol-4-yl]benzamide

2-chloro-5-methylsulfanyl-N-[1-(5-pyrrolidin-1-ylpyrimidin-2-yl)pyrazol-4-yl]benzamide (PubChem CID 53167948) has the molecular formula C19H19ClN6OS and a molecular weight of 414.92 g/mol. Its IUPAC name is 2-chloro-5-methylsulfanyl-N-[1-(5-pyrrolidin-1-ylpyrimidin-2-yl)pyrazol-4-yl]benzamide.

Molecular Properties

Compound Name2-chloro-5-methylsulfanyl-N-[1-(5-pyrrolidin-1-ylpyrimidin-2-yl)pyrazol-4-yl]benzamide
PubChem CID53167948
Molecular FormulaC19H19ClN6OS
Molecular Weight414.92 g/mol
Exact Mass414.10
IUPAC Name2-chloro-5-methylsulfanyl-N-[1-(5-pyrrolidin-1-ylpyrimidin-2-yl)pyrazol-4-yl]benzamide
SMILESCSc1ccc(Cl)c(C(=O)Nc2cnn(-c3ncc(N4CCCC4)cn3)c2)c1
InChIInChI=1S/C19H19ClN6OS/c1-28-15-4-5-17(20)16(8-15)18(27)24-13-9-23-26(12-13)19-21-10-14(11-22-19)25-6-2-3-7-25/h4-5,8-12H,2-3,6-7H2,1H3,(H,24,27)
InChIKeyHWPNJGGQSMAMFX-UHFFFAOYSA-N
XLogP3.89
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.92
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-(5-pyrrolidin-1-ylpyrimidin-2-yl)pyrazol-4-yl]pyridine-2-carboxamide
CID 53167977
5-chloro-N-[1-(5-piperidin-1-ylpyrimidin-2-yl)pyrazol-4-yl]thiophene-2-carboxamide
CID 53168005
2-[4-[(2-chloro-5-methylsulfanylbenzoyl)amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696680
2-chloro-N-[1-(methoxymethyl)pyrazol-4-yl]-5-methylsulfanylbenzamide
CID 19410939
3-methoxy-N-[1-(5-piperidin-1-ylpyrimidin-2-yl)pyrazol-4-yl]propanamide
CID 53167988
2-chloro-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-methylsulfanylbenzamide
CID 19409907
N-[1-(5-thiomorpholin-4-ylpyrimidin-2-yl)pyrazol-4-yl]pyridine-2-carboxamide
CID 53168052
N-[3-(azepan-1-ylsulfonyl)phenyl]-2-chloro-5-methylsulfanylbenzamide
CID 26523987
2-(3-methoxyphenyl)-N-[1-(5-pyrrolidin-1-ylpyrimidin-2-yl)pyrazol-4-yl]acetamide
CID 53167952
1-methyl-N-[1-(5-thiomorpholin-4-ylpyrimidin-2-yl)pyrazol-4-yl]pyrrole-2-carboxamide
CID 53168050
N-[1-(5-thiomorpholin-4-ylpyrimidin-2-yl)pyrazol-4-yl]cyclopentanecarboxamide
CID 53168034
4-[(2-chloro-5-methylsulfanylbenzoyl)amino]-1-methylpyrazole-5-carboxylic acid
CID 19406013

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methylsulfanyl-N-[1-(5-pyrrolidin-1-ylpyrimidin-2-yl)pyrazol-4-yl]benzamide?
The IUPAC name of 2-chloro-5-methylsulfanyl-N-[1-(5-pyrrolidin-1-ylpyrimidin-2-yl)pyrazol-4-yl]benzamide (CID 53167948) is 2-chloro-5-methylsulfanyl-N-[1-(5-pyrrolidin-1-ylpyrimidin-2-yl)pyrazol-4-yl]benzamide.
What is the SMILES notation for 2-chloro-5-methylsulfanyl-N-[1-(5-pyrrolidin-1-ylpyrimidin-2-yl)pyrazol-4-yl]benzamide?
The canonical SMILES for 2-chloro-5-methylsulfanyl-N-[1-(5-pyrrolidin-1-ylpyrimidin-2-yl)pyrazol-4-yl]benzamide is CSc1ccc(Cl)c(C(=O)Nc2cnn(-c3ncc(N4CCCC4)cn3)c2)c1.
What is the InChIKey of 2-chloro-5-methylsulfanyl-N-[1-(5-pyrrolidin-1-ylpyrimidin-2-yl)pyrazol-4-yl]benzamide?
The InChIKey is HWPNJGGQSMAMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN6OS/c1-28-15-4-5-17(20)16(8-15)18(27)24-13-9-23-26(12-13)19-21-10-14(11-22-19)25-6-2-3-7-25/h4-5,8-12H,2-3,6-7H2,1H3,(H,24,27).
What are the key properties of 2-chloro-5-methylsulfanyl-N-[1-(5-pyrrolidin-1-ylpyrimidin-2-yl)pyrazol-4-yl]benzamide?
2-chloro-5-methylsulfanyl-N-[1-(5-pyrrolidin-1-ylpyrimidin-2-yl)pyrazol-4-yl]benzamide has a molecular weight of 414.92 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methylsulfanyl-N-[1-(5-pyrrolidin-1-ylpyrimidin-2-yl)pyrazol-4-yl]benzamide is sourced from PubChem (CID 53167948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).