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

C25H23Cl2N5O3S — CID 175082921

IUPACN-[2-(butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-thiophen-3-yloxypyrazole-5-carboxamide
SMILESCCCCNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(Oc2ccsc2)nn1-c1ncccc1Cl
InChIInChI=1S/C25H23Cl2N5O3S/c1-3-4-8-29-24(33)18-12-16(26)11-15(2)22(18)30-25(34)20-13-21(35-17-7-10-36-14-17)31-32(20)23-19(27)6-5-9-28-23/h5-7,9-14H,3-4,8H2,1-2H3,(H,29,33)(H,30,34)
InChIKeyRXEUTTLXGFTRMX-UHFFFAOYSA-N
MW544.46 g/mol
LogP6.52
Rot. Bonds9

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

N-[2-(butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-thiophen-3-yloxypyrazole-5-carboxamide (PubChem CID 175082921) has the molecular formula C25H23Cl2N5O3S and a molecular weight of 544.46 g/mol. Its IUPAC name is N-[2-(butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-thiophen-3-yloxypyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-thiophen-3-yloxypyrazole-5-carboxamide
PubChem CID175082921
Molecular FormulaC25H23Cl2N5O3S
Molecular Weight544.46 g/mol
Exact Mass543.09
IUPAC NameN-[2-(butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-thiophen-3-yloxypyrazole-5-carboxamide
SMILESCCCCNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(Oc2ccsc2)nn1-c1ncccc1Cl
InChIInChI=1S/C25H23Cl2N5O3S/c1-3-4-8-29-24(33)18-12-16(26)11-15(2)22(18)30-25(34)20-13-21(35-17-7-10-36-14-17)31-32(20)23-19(27)6-5-9-28-23/h5-7,9-14H,3-4,8H2,1-2H3,(H,29,33)(H,30,34)
InChIKeyRXEUTTLXGFTRMX-UHFFFAOYSA-N
XLogP6.52
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.46
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-chloro-2-(1-methoxybutan-2-ylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-thiophen-3-yloxypyrazole-5-carboxamide
CID 175082369
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-(propylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(3-sulfanylidenecyclobutyl)oxypyrazole-5-carboxamide
CID 175077762
N-[4-chloro-2-methyl-6-(2-methylpropylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide
CID 71467304
3-bromo-N-[[4-chloro-2-methyl-6-(propylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
CID 141464590
N-[4-chloro-2-(cyclopropylmethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(1,1-dioxothietan-3-yl)oxypyrazole-5-carboxamide
CID 139371377
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
methyl 5-chloro-2-[[1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carbonyl]amino]-3-methylbenzoate
CID 71467413
3-bromo-N-[4-chloro-2-(cyanomethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
CID 150047595
3-(acetamidomethyl)-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
CID 50905436
N-[4-chloro-2-[(2-cyclopropyl-2-oxoethyl)carbamoyl]-6-methylphenyl]-2-(3-chloro-2-pyridinyl)-5-methylpyrazole-3-carboxamide
CID 58202356

Frequently Asked Questions

What is the IUPAC name of N-[2-(butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-thiophen-3-yloxypyrazole-5-carboxamide?
The IUPAC name of N-[2-(butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-thiophen-3-yloxypyrazole-5-carboxamide (CID 175082921) is N-[2-(butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-thiophen-3-yloxypyrazole-5-carboxamide.
What is the SMILES notation for N-[2-(butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-thiophen-3-yloxypyrazole-5-carboxamide?
The canonical SMILES for N-[2-(butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-thiophen-3-yloxypyrazole-5-carboxamide is CCCCNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(Oc2ccsc2)nn1-c1ncccc1Cl.
What is the InChIKey of N-[2-(butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-thiophen-3-yloxypyrazole-5-carboxamide?
The InChIKey is RXEUTTLXGFTRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2N5O3S/c1-3-4-8-29-24(33)18-12-16(26)11-15(2)22(18)30-25(34)20-13-21(35-17-7-10-36-14-17)31-32(20)23-19(27)6-5-9-28-23/h5-7,9-14H,3-4,8H2,1-2H3,(H,29,33)(H,30,34).
What are the key properties of N-[2-(butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-thiophen-3-yloxypyrazole-5-carboxamide?
N-[2-(butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-thiophen-3-yloxypyrazole-5-carboxamide has a molecular weight of 544.46 g/mol, XLogP of 6.52, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-thiophen-3-yloxypyrazole-5-carboxamide is sourced from PubChem (CID 175082921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).