cyclohexyl 1-carbamoyl-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate

C18H17ClF2N4O4 — CID 69276795

IUPACcyclohexyl 1-carbamoyl-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate
SMILESNC(=O)n1nc(C(=O)OC2CCCCC2)cc1NC(=O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C18H17ClF2N4O4/c19-11-7-13(21)12(20)6-10(11)16(26)23-15-8-14(24-25(15)18(22)28)17(27)29-9-4-2-1-3-5-9/h6-9H,1-5H2,(H2,22,28)(H,23,26)
InChIKeyGHUDDXWHNLBODC-UHFFFAOYSA-N
MW426.81 g/mol
LogP3.48
Rot. Bonds4

About cyclohexyl 1-carbamoyl-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate

cyclohexyl 1-carbamoyl-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate (PubChem CID 69276795) has the molecular formula C18H17ClF2N4O4 and a molecular weight of 426.81 g/mol. Its IUPAC name is cyclohexyl 1-carbamoyl-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate.

Molecular Properties

Compound Namecyclohexyl 1-carbamoyl-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate
PubChem CID69276795
Molecular FormulaC18H17ClF2N4O4
Molecular Weight426.81 g/mol
Exact Mass426.09
IUPAC Namecyclohexyl 1-carbamoyl-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate
SMILESNC(=O)n1nc(C(=O)OC2CCCCC2)cc1NC(=O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C18H17ClF2N4O4/c19-11-7-13(21)12(20)6-10(11)16(26)23-15-8-14(24-25(15)18(22)28)17(27)29-9-4-2-1-3-5-9/h6-9H,1-5H2,(H2,22,28)(H,23,26)
InChIKeyGHUDDXWHNLBODC-UHFFFAOYSA-N
XLogP3.48
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.81
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[(3-chloro-2-fluorobenzoyl)amino]-1H-pyrazole-5-carboxylate
CID 75452598
ethyl 4-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]benzoate
CID 15948586
Ethyl 5-(2-chloro-4,5-difluoro-benzoylamino)-1H-pyrazole-3-carboxylate
CID 57571532
Cyclohexyl 1-(2-amino-2-oxoethyl)-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate
CID 68895142
Butyl 1-carbamoyl-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate
CID 68895804
Ethyl 1-carbamoyl-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate
CID 68896870
Butan-2-yl 1-carbamoyl-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate
CID 68896928
Benzyl 1-carbamoyl-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate
CID 68897250
5-[(2-Chlorobenzoyl)amino]-1-(4-fluorophenyl)-4-methylpyrazole-3-carboxylic acid
CID 69152783
5-[(2-Chlorobenzoyl)amino]-1-(4-fluorophenyl)pyrazole-3-carboxylic acid
CID 69152829
5-[(2-Chlorobenzoyl)amino]-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid
CID 69153579
5-[(2-Chloro-4,5-difluorobenzoyl)amino]-1-methylpyrazole-3-carboxylic acid
CID 69276800

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 1-carbamoyl-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate?
The IUPAC name of cyclohexyl 1-carbamoyl-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate (CID 69276795) is cyclohexyl 1-carbamoyl-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate.
What is the SMILES notation for cyclohexyl 1-carbamoyl-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate?
The canonical SMILES for cyclohexyl 1-carbamoyl-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate is NC(=O)n1nc(C(=O)OC2CCCCC2)cc1NC(=O)c1cc(F)c(F)cc1Cl.
What is the InChIKey of cyclohexyl 1-carbamoyl-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate?
The InChIKey is GHUDDXWHNLBODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF2N4O4/c19-11-7-13(21)12(20)6-10(11)16(26)23-15-8-14(24-25(15)18(22)28)17(27)29-9-4-2-1-3-5-9/h6-9H,1-5H2,(H2,22,28)(H,23,26).
What are the key properties of cyclohexyl 1-carbamoyl-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate?
cyclohexyl 1-carbamoyl-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate has a molecular weight of 426.81 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 1-carbamoyl-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate is sourced from PubChem (CID 69276795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).