5-chloro-N-methyl-2-methylsulfanyl-N-[(1-phenylpyrazol-4-yl)methyl]pyrimidine-4-carboxamide

C17H16ClN5OS — CID 43047378

IUPAC5-chloro-N-methyl-2-methylsulfanyl-N-[(1-phenylpyrazol-4-yl)methyl]pyrimidine-4-carboxamide
SMILESCSc1ncc(Cl)c(C(=O)N(C)Cc2cnn(-c3ccccc3)c2)n1
InChIInChI=1S/C17H16ClN5OS/c1-22(16(24)15-14(18)9-19-17(21-15)25-2)10-12-8-20-23(11-12)13-6-4-3-5-7-13/h3-9,11H,10H2,1-2H3
InChIKeyDKEKRACALSRPJB-UHFFFAOYSA-N
MW373.87 g/mol
LogP3.31
Rot. Bonds5

About 5-chloro-N-methyl-2-methylsulfanyl-N-[(1-phenylpyrazol-4-yl)methyl]pyrimidine-4-carboxamide

5-chloro-N-methyl-2-methylsulfanyl-N-[(1-phenylpyrazol-4-yl)methyl]pyrimidine-4-carboxamide (PubChem CID 43047378) has the molecular formula C17H16ClN5OS and a molecular weight of 373.87 g/mol. Its IUPAC name is 5-chloro-N-methyl-2-methylsulfanyl-N-[(1-phenylpyrazol-4-yl)methyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-methyl-2-methylsulfanyl-N-[(1-phenylpyrazol-4-yl)methyl]pyrimidine-4-carboxamide
PubChem CID43047378
Molecular FormulaC17H16ClN5OS
Molecular Weight373.87 g/mol
Exact Mass373.08
IUPAC Name5-chloro-N-methyl-2-methylsulfanyl-N-[(1-phenylpyrazol-4-yl)methyl]pyrimidine-4-carboxamide
SMILESCSc1ncc(Cl)c(C(=O)N(C)Cc2cnn(-c3ccccc3)c2)n1
InChIInChI=1S/C17H16ClN5OS/c1-22(16(24)15-14(18)9-19-17(21-15)25-2)10-12-8-20-23(11-12)13-6-4-3-5-7-13/h3-9,11H,10H2,1-2H3
InChIKeyDKEKRACALSRPJB-UHFFFAOYSA-N
XLogP3.31
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.87
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)-methylamino]acetic acid
CID 43356366
2-hydroxy-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 24551539
5-chloro-N-(furan-2-ylmethyl)-N-methyl-2-methylsulfanylpyrimidine-4-carboxamide
CID 36703097
3-(2-chlorophenoxy)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide
CID 47026270
2,3,5-trichloro-6-hydroxy-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 112813676
N,5-dimethyl-N-[(1-phenylpyrazol-4-yl)methyl]thiophene-2-carboxamide
CID 17449715
N,4-dimethyl-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 8810657
3,4-difluoro-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 8950370
1-(2-chlorophenyl)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]pyrazole-3-carboxamide
CID 49320521
2-chloro-N-methyl-5-methylsulfonyl-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 78820035
2-(2-chloro-4-fluorophenoxy)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 8961762
N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-2-sulfanylacetamide
CID 122174227

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-methyl-2-methylsulfanyl-N-[(1-phenylpyrazol-4-yl)methyl]pyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-N-methyl-2-methylsulfanyl-N-[(1-phenylpyrazol-4-yl)methyl]pyrimidine-4-carboxamide (CID 43047378) is 5-chloro-N-methyl-2-methylsulfanyl-N-[(1-phenylpyrazol-4-yl)methyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-N-methyl-2-methylsulfanyl-N-[(1-phenylpyrazol-4-yl)methyl]pyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-N-methyl-2-methylsulfanyl-N-[(1-phenylpyrazol-4-yl)methyl]pyrimidine-4-carboxamide is CSc1ncc(Cl)c(C(=O)N(C)Cc2cnn(-c3ccccc3)c2)n1.
What is the InChIKey of 5-chloro-N-methyl-2-methylsulfanyl-N-[(1-phenylpyrazol-4-yl)methyl]pyrimidine-4-carboxamide?
The InChIKey is DKEKRACALSRPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5OS/c1-22(16(24)15-14(18)9-19-17(21-15)25-2)10-12-8-20-23(11-12)13-6-4-3-5-7-13/h3-9,11H,10H2,1-2H3.
What are the key properties of 5-chloro-N-methyl-2-methylsulfanyl-N-[(1-phenylpyrazol-4-yl)methyl]pyrimidine-4-carboxamide?
5-chloro-N-methyl-2-methylsulfanyl-N-[(1-phenylpyrazol-4-yl)methyl]pyrimidine-4-carboxamide has a molecular weight of 373.87 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-methyl-2-methylsulfanyl-N-[(1-phenylpyrazol-4-yl)methyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 43047378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).