2-chloro-N-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-5-methylsulfanylbenzamide

C15H18ClN3OS — CID 94805812

IUPAC2-chloro-N-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-5-methylsulfanylbenzamide
SMILESCSc1ccc(Cl)c(C(=O)N[C@H](C)c2cnn(C)c2C)c1
InChIInChI=1S/C15H18ClN3OS/c1-9(13-8-17-19(3)10(13)2)18-15(20)12-7-11(21-4)5-6-14(12)16/h5-9H,1-4H3,(H,18,20)/t9-/m1/s1
InChIKeyXKRIJMSMHDJOHU-SECBINFHSA-N
MW323.85 g/mol
LogP3.59
Rot. Bonds4

About 2-chloro-N-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-5-methylsulfanylbenzamide

2-chloro-N-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-5-methylsulfanylbenzamide (PubChem CID 94805812) has the molecular formula C15H18ClN3OS and a molecular weight of 323.85 g/mol. Its IUPAC name is 2-chloro-N-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-5-methylsulfanylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-5-methylsulfanylbenzamide
PubChem CID94805812
Molecular FormulaC15H18ClN3OS
Molecular Weight323.85 g/mol
Exact Mass323.09
IUPAC Name2-chloro-N-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-5-methylsulfanylbenzamide
SMILESCSc1ccc(Cl)c(C(=O)N[C@H](C)c2cnn(C)c2C)c1
InChIInChI=1S/C15H18ClN3OS/c1-9(13-8-17-19(3)10(13)2)18-15(20)12-7-11(21-4)5-6-14(12)16/h5-9H,1-4H3,(H,18,20)/t9-/m1/s1
InChIKeyXKRIJMSMHDJOHU-SECBINFHSA-N
XLogP3.59
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.85
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-4,5-difluorobenzamide
CID 94802139
2,4-dichloro-N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-5-fluorobenzamide
CID 48529543
2-chloro-N-[1-(1-methylpyrazol-4-yl)ethyl]-5-methylsulfanylbenzamide
CID 45147156
N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-methylfuran-3-carboxamide
CID 43073935
2-chloro-5-methylsulfanyl-N-propan-2-ylbenzamide
CID 4806698
5-chloro-N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-methoxybenzamide
CID 19469091
2-amino-N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]benzamide
CID 61214245
2-chloro-N-[1-(5-methylfuran-2-yl)ethyl]-5-methylsulfanylbenzamide
CID 47110574
6-(4-chlorophenyl)-N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-oxo-1H-pyridine-3-carboxamide
CID 46975846
2-chloro-5-methylsulfanyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 103716393
3-amino-N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-methylbenzamide
CID 78985186
4-[(2-chloro-5-methylsulfanylbenzoyl)amino]-1-methylpyrazole-5-carboxylic acid
CID 19406013

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-5-methylsulfanylbenzamide?
The IUPAC name of 2-chloro-N-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-5-methylsulfanylbenzamide (CID 94805812) is 2-chloro-N-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-5-methylsulfanylbenzamide.
What is the SMILES notation for 2-chloro-N-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-5-methylsulfanylbenzamide?
The canonical SMILES for 2-chloro-N-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-5-methylsulfanylbenzamide is CSc1ccc(Cl)c(C(=O)N[C@H](C)c2cnn(C)c2C)c1.
What is the InChIKey of 2-chloro-N-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-5-methylsulfanylbenzamide?
The InChIKey is XKRIJMSMHDJOHU-SECBINFHSA-N. The full InChI is InChI=1S/C15H18ClN3OS/c1-9(13-8-17-19(3)10(13)2)18-15(20)12-7-11(21-4)5-6-14(12)16/h5-9H,1-4H3,(H,18,20)/t9-/m1/s1.
What are the key properties of 2-chloro-N-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-5-methylsulfanylbenzamide?
2-chloro-N-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-5-methylsulfanylbenzamide has a molecular weight of 323.85 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-5-methylsulfanylbenzamide is sourced from PubChem (CID 94805812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).