methyl 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-[2-(4-butylphenyl)ethynyl]thiophene-3-carboxylate

C27H22BrClN4O3S — CID 155678335

IUPACmethyl 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-[2-(4-butylphenyl)ethynyl]thiophene-3-carboxylate
SMILESCCCCc1ccc(C#Cc2cc(C(=O)OC)c(NC(=O)c3cc(Br)nn3-c3ncccc3Cl)s2)cc1
InChIInChI=1S/C27H22BrClN4O3S/c1-3-4-6-17-8-10-18(11-9-17)12-13-19-15-20(27(35)36-2)26(37-19)31-25(34)22-16-23(28)32-33(22)24-21(29)7-5-14-30-24/h5,7-11,14-16H,3-4,6H2,1-2H3,(H,31,34)
InChIKeyLXGHINAJQSUIBN-UHFFFAOYSA-N
MW597.92 g/mol
LogP6.53
Rot. Bonds7

About methyl 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-[2-(4-butylphenyl)ethynyl]thiophene-3-carboxylate

methyl 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-[2-(4-butylphenyl)ethynyl]thiophene-3-carboxylate (PubChem CID 155678335) has the molecular formula C27H22BrClN4O3S and a molecular weight of 597.92 g/mol. Its IUPAC name is methyl 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-[2-(4-butylphenyl)ethynyl]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-[2-(4-butylphenyl)ethynyl]thiophene-3-carboxylate
PubChem CID155678335
Molecular FormulaC27H22BrClN4O3S
Molecular Weight597.92 g/mol
Exact Mass596.03
IUPAC Namemethyl 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-[2-(4-butylphenyl)ethynyl]thiophene-3-carboxylate
SMILESCCCCc1ccc(C#Cc2cc(C(=O)OC)c(NC(=O)c3cc(Br)nn3-c3ncccc3Cl)s2)cc1
InChIInChI=1S/C27H22BrClN4O3S/c1-3-4-6-17-8-10-18(11-9-17)12-13-19-15-20(27(35)36-2)26(37-19)31-25(34)22-16-23(28)32-33(22)24-21(29)7-5-14-30-24/h5,7-11,14-16H,3-4,6H2,1-2H3,(H,31,34)
InChIKeyLXGHINAJQSUIBN-UHFFFAOYSA-N
XLogP6.53
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.92
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-[2-(4-butylphenyl)ethynyl]thiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-[2-(4-butylphenyl)ethynyl]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-[2-(4-butylphenyl)ethynyl]thiophene-3-carboxylate (CID 155678335) is methyl 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-[2-(4-butylphenyl)ethynyl]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-[2-(4-butylphenyl)ethynyl]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-[2-(4-butylphenyl)ethynyl]thiophene-3-carboxylate is CCCCc1ccc(C#Cc2cc(C(=O)OC)c(NC(=O)c3cc(Br)nn3-c3ncccc3Cl)s2)cc1.
What is the InChIKey of methyl 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-[2-(4-butylphenyl)ethynyl]thiophene-3-carboxylate?
The InChIKey is LXGHINAJQSUIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22BrClN4O3S/c1-3-4-6-17-8-10-18(11-9-17)12-13-19-15-20(27(35)36-2)26(37-19)31-25(34)22-16-23(28)32-33(22)24-21(29)7-5-14-30-24/h5,7-11,14-16H,3-4,6H2,1-2H3,(H,31,34).
What are the key properties of methyl 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-[2-(4-butylphenyl)ethynyl]thiophene-3-carboxylate?
methyl 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-[2-(4-butylphenyl)ethynyl]thiophene-3-carboxylate has a molecular weight of 597.92 g/mol, XLogP of 6.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-[2-(4-butylphenyl)ethynyl]thiophene-3-carboxylate is sourced from PubChem (CID 155678335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).