5-chloro-3-methyl-N-[2-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-1-phenylpyrazole-4-carboxamide

C26H20ClN5O2S — CID 56970701

IUPAC5-chloro-3-methyl-N-[2-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-1-phenylpyrazole-4-carboxamide
SMILESCc1nn(-c2ccccc2)c(Cl)c1C(=O)Nc1ccccc1C(=O)Nc1nc2c(C)cccc2s1
InChIInChI=1S/C26H20ClN5O2S/c1-15-9-8-14-20-22(15)29-26(35-20)30-24(33)18-12-6-7-13-19(18)28-25(34)21-16(2)31-32(23(21)27)17-10-4-3-5-11-17/h3-14H,1-2H3,(H,28,34)(H,29,30,33)
InChIKeyYQIGFVPQBCXFDN-UHFFFAOYSA-N
MW502.00 g/mol
LogP6.26
Rot. Bonds5

About 5-chloro-3-methyl-N-[2-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-1-phenylpyrazole-4-carboxamide

5-chloro-3-methyl-N-[2-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-1-phenylpyrazole-4-carboxamide (PubChem CID 56970701) has the molecular formula C26H20ClN5O2S and a molecular weight of 502.00 g/mol. Its IUPAC name is 5-chloro-3-methyl-N-[2-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-chloro-3-methyl-N-[2-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-1-phenylpyrazole-4-carboxamide
PubChem CID56970701
Molecular FormulaC26H20ClN5O2S
Molecular Weight502.00 g/mol
Exact Mass501.10
IUPAC Name5-chloro-3-methyl-N-[2-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-1-phenylpyrazole-4-carboxamide
SMILESCc1nn(-c2ccccc2)c(Cl)c1C(=O)Nc1ccccc1C(=O)Nc1nc2c(C)cccc2s1
InChIInChI=1S/C26H20ClN5O2S/c1-15-9-8-14-20-22(15)29-26(35-20)30-24(33)18-12-6-7-13-19(18)28-25(34)21-16(2)31-32(23(21)27)17-10-4-3-5-11-17/h3-14H,1-2H3,(H,28,34)(H,29,30,33)
InChIKeyYQIGFVPQBCXFDN-UHFFFAOYSA-N
XLogP6.26
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.00
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-methyl-N-[2-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-1-phenylpyrazole-4-carboxamide?
The IUPAC name of 5-chloro-3-methyl-N-[2-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-1-phenylpyrazole-4-carboxamide (CID 56970701) is 5-chloro-3-methyl-N-[2-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 5-chloro-3-methyl-N-[2-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for 5-chloro-3-methyl-N-[2-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-1-phenylpyrazole-4-carboxamide is Cc1nn(-c2ccccc2)c(Cl)c1C(=O)Nc1ccccc1C(=O)Nc1nc2c(C)cccc2s1.
What is the InChIKey of 5-chloro-3-methyl-N-[2-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-1-phenylpyrazole-4-carboxamide?
The InChIKey is YQIGFVPQBCXFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN5O2S/c1-15-9-8-14-20-22(15)29-26(35-20)30-24(33)18-12-6-7-13-19(18)28-25(34)21-16(2)31-32(23(21)27)17-10-4-3-5-11-17/h3-14H,1-2H3,(H,28,34)(H,29,30,33).
What are the key properties of 5-chloro-3-methyl-N-[2-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-1-phenylpyrazole-4-carboxamide?
5-chloro-3-methyl-N-[2-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-1-phenylpyrazole-4-carboxamide has a molecular weight of 502.00 g/mol, XLogP of 6.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-methyl-N-[2-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 56970701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).