ethyl 5-[[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate

C24H25Cl2N5O4 — CID 50907334

IUPACethyl 5-[[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C(=O)Nc2c(C)cc(Cl)cc2C(=O)NC(C)(C)C)n(-c2ncccc2Cl)n1
InChIInChI=1S/C24H25Cl2N5O4/c1-6-35-23(34)17-12-18(31(30-17)20-16(26)8-7-9-27-20)22(33)28-19-13(2)10-14(25)11-15(19)21(32)29-24(3,4)5/h7-12H,6H2,1-5H3,(H,28,33)(H,29,32)
InChIKeyABFKMUINCQTFJX-UHFFFAOYSA-N
MW518.40 g/mol
LogP4.84
Rot. Bonds6

About ethyl 5-[[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate

ethyl 5-[[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate (PubChem CID 50907334) has the molecular formula C24H25Cl2N5O4 and a molecular weight of 518.40 g/mol. Its IUPAC name is ethyl 5-[[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate
PubChem CID50907334
Molecular FormulaC24H25Cl2N5O4
Molecular Weight518.40 g/mol
Exact Mass517.13
IUPAC Nameethyl 5-[[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C(=O)Nc2c(C)cc(Cl)cc2C(=O)NC(C)(C)C)n(-c2ncccc2Cl)n1
InChIInChI=1S/C24H25Cl2N5O4/c1-6-35-23(34)17-12-18(31(30-17)20-16(26)8-7-9-27-20)22(33)28-19-13(2)10-14(25)11-15(19)21(32)29-24(3,4)5/h7-12H,6H2,1-5H3,(H,28,33)(H,29,32)
InChIKeyABFKMUINCQTFJX-UHFFFAOYSA-N
XLogP4.84
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.40
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 58899289
N-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
CID 56599517
N-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(thietan-3-yloxy)pyrazole-5-carboxamide
CID 139370594
5-N-[4-chloro-2-(methoxycarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-N-methylpyrazole-3,5-dicarboxamide
CID 50907759
N-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[1-[5-(trifluoromethyl)tetrazol-1-yl]ethyl]pyrazole-5-carboxamide
CID 59530182
N-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-2-yl]methyl]pyrazole-5-carboxamide
CID 58507114
N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-(methylsulfanylmethyl)pyrazole-5-carboxamide
CID 167452057
methyl 5-chloro-2-[[1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carbonyl]amino]-3-methylbenzoate
CID 71467413
N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 90356835
3-(acetamidomethyl)-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
CID 50905436
5-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-N-[4-(trifluoromethyl)phenyl]pyrazole-3,5-dicarboxamide
CID 58057053
5-chloro-2-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-methylbenzoyl chloride
CID 118471380

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-[[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate (CID 50907334) is ethyl 5-[[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-[[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate is CCOC(=O)c1cc(C(=O)Nc2c(C)cc(Cl)cc2C(=O)NC(C)(C)C)n(-c2ncccc2Cl)n1.
What is the InChIKey of ethyl 5-[[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate?
The InChIKey is ABFKMUINCQTFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2N5O4/c1-6-35-23(34)17-12-18(31(30-17)20-16(26)8-7-9-27-20)22(33)28-19-13(2)10-14(25)11-15(19)21(32)29-24(3,4)5/h7-12H,6H2,1-5H3,(H,28,33)(H,29,32).
What are the key properties of ethyl 5-[[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate?
ethyl 5-[[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate has a molecular weight of 518.40 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate is sourced from PubChem (CID 50907334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).