N-[4-chloro-2-(1-methoxybutan-2-ylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-thiophen-3-yloxypyrazole-5-carboxamide

C26H25Cl2N5O4S — CID 175082369

IUPACN-[4-chloro-2-(1-methoxybutan-2-ylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-thiophen-3-yloxypyrazole-5-carboxamide
SMILESCCC(COC)NC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(Oc2ccsc2)nn1-c1ncccc1Cl
InChIInChI=1S/C26H25Cl2N5O4S/c1-4-17(13-36-3)30-25(34)19-11-16(27)10-15(2)23(19)31-26(35)21-12-22(37-18-7-9-38-14-18)32-33(21)24-20(28)6-5-8-29-24/h5-12,14,17H,4,13H2,1-3H3,(H,30,34)(H,31,35)
InChIKeyRTFQJPVJSYDLFK-UHFFFAOYSA-N
MW574.49 g/mol
LogP6.14
Rot. Bonds10

About N-[4-chloro-2-(1-methoxybutan-2-ylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-thiophen-3-yloxypyrazole-5-carboxamide

N-[4-chloro-2-(1-methoxybutan-2-ylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-thiophen-3-yloxypyrazole-5-carboxamide (PubChem CID 175082369) has the molecular formula C26H25Cl2N5O4S and a molecular weight of 574.49 g/mol. Its IUPAC name is N-[4-chloro-2-(1-methoxybutan-2-ylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-thiophen-3-yloxypyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-2-(1-methoxybutan-2-ylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-thiophen-3-yloxypyrazole-5-carboxamide
PubChem CID175082369
Molecular FormulaC26H25Cl2N5O4S
Molecular Weight574.49 g/mol
Exact Mass573.10
IUPAC NameN-[4-chloro-2-(1-methoxybutan-2-ylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-thiophen-3-yloxypyrazole-5-carboxamide
SMILESCCC(COC)NC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(Oc2ccsc2)nn1-c1ncccc1Cl
InChIInChI=1S/C26H25Cl2N5O4S/c1-4-17(13-36-3)30-25(34)19-11-16(27)10-15(2)23(19)31-26(35)21-12-22(37-18-7-9-38-14-18)32-33(21)24-20(28)6-5-8-29-24/h5-12,14,17H,4,13H2,1-3H3,(H,30,34)(H,31,35)
InChIKeyRTFQJPVJSYDLFK-UHFFFAOYSA-N
XLogP6.14
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.49
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-(butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-thiophen-3-yloxypyrazole-5-carboxamide
CID 175082921
N-[2-bromo-4-chloro-6-(prop-2-ynylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-thiophen-3-yloxypyrazole-5-carboxamide
CID 175077715
N-[2-bromo-4-chloro-6-(2,2-difluoroethylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-thiophen-3-yloxypyrazole-5-carboxamide
CID 175086276
N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide
CID 11613439
N-[4-chloro-2-methyl-6-(2-methylpropylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide
CID 71467304
N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(1,1-dioxothietan-3-yl)oxypyrazole-5-carboxamide
CID 155756181
methyl 5-chloro-2-[[1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carbonyl]amino]-3-methylbenzoate
CID 71467413
N-[4-chloro-2-methyl-6-(propylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(3-sulfanylidenecyclobutyl)oxypyrazole-5-carboxamide
CID 175077762
3-bromo-N-[4-chloro-2-(cyanomethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
CID 150047595
5-N-[4-chloro-2-(methoxycarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-N-methylpyrazole-3,5-dicarboxamide
CID 50907759
[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]carbamic acid
CID 121248607
N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(oxetan-3-ylsulfanyl)pyrazole-5-carboxamide
CID 150730200

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(1-methoxybutan-2-ylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-thiophen-3-yloxypyrazole-5-carboxamide?
The IUPAC name of N-[4-chloro-2-(1-methoxybutan-2-ylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-thiophen-3-yloxypyrazole-5-carboxamide (CID 175082369) is N-[4-chloro-2-(1-methoxybutan-2-ylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-thiophen-3-yloxypyrazole-5-carboxamide.
What is the SMILES notation for N-[4-chloro-2-(1-methoxybutan-2-ylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-thiophen-3-yloxypyrazole-5-carboxamide?
The canonical SMILES for N-[4-chloro-2-(1-methoxybutan-2-ylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-thiophen-3-yloxypyrazole-5-carboxamide is CCC(COC)NC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(Oc2ccsc2)nn1-c1ncccc1Cl.
What is the InChIKey of N-[4-chloro-2-(1-methoxybutan-2-ylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-thiophen-3-yloxypyrazole-5-carboxamide?
The InChIKey is RTFQJPVJSYDLFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2N5O4S/c1-4-17(13-36-3)30-25(34)19-11-16(27)10-15(2)23(19)31-26(35)21-12-22(37-18-7-9-38-14-18)32-33(21)24-20(28)6-5-8-29-24/h5-12,14,17H,4,13H2,1-3H3,(H,30,34)(H,31,35).
What are the key properties of N-[4-chloro-2-(1-methoxybutan-2-ylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-thiophen-3-yloxypyrazole-5-carboxamide?
N-[4-chloro-2-(1-methoxybutan-2-ylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-thiophen-3-yloxypyrazole-5-carboxamide has a molecular weight of 574.49 g/mol, XLogP of 6.14, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(1-methoxybutan-2-ylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-thiophen-3-yloxypyrazole-5-carboxamide is sourced from PubChem (CID 175082369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).