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

C19H19ClF2N4O4 — CID 69278487

IUPACcyclohexylmethyl 1-carbamoyl-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate
SMILESNC(=O)n1nc(C(=O)OCC2CCCCC2)cc1NC(=O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C19H19ClF2N4O4/c20-12-7-14(22)13(21)6-11(12)17(27)24-16-8-15(25-26(16)19(23)29)18(28)30-9-10-4-2-1-3-5-10/h6-8,10H,1-5,9H2,(H2,23,29)(H,24,27)
InChIKeyXDSAVGBIARKLBX-UHFFFAOYSA-N
MW440.83 g/mol
LogP3.73
Rot. Bonds5

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

cyclohexylmethyl 1-carbamoyl-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate (PubChem CID 69278487) has the molecular formula C19H19ClF2N4O4 and a molecular weight of 440.83 g/mol. Its IUPAC name is cyclohexylmethyl 1-carbamoyl-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate.

Molecular Properties

Compound Namecyclohexylmethyl 1-carbamoyl-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate
PubChem CID69278487
Molecular FormulaC19H19ClF2N4O4
Molecular Weight440.83 g/mol
Exact Mass440.11
IUPAC Namecyclohexylmethyl 1-carbamoyl-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate
SMILESNC(=O)n1nc(C(=O)OCC2CCCCC2)cc1NC(=O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C19H19ClF2N4O4/c20-12-7-14(22)13(21)6-11(12)17(27)24-16-8-15(25-26(16)19(23)29)18(28)30-9-10-4-2-1-3-5-10/h6-8,10H,1-5,9H2,(H2,23,29)(H,24,27)
InChIKeyXDSAVGBIARKLBX-UHFFFAOYSA-N
XLogP3.73
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.83
LogP ≤ 53.73
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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Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl 1-carbamoyl-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate?
The IUPAC name of cyclohexylmethyl 1-carbamoyl-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate (CID 69278487) is cyclohexylmethyl 1-carbamoyl-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate.
What is the SMILES notation for cyclohexylmethyl 1-carbamoyl-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate?
The canonical SMILES for cyclohexylmethyl 1-carbamoyl-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate is NC(=O)n1nc(C(=O)OCC2CCCCC2)cc1NC(=O)c1cc(F)c(F)cc1Cl.
What is the InChIKey of cyclohexylmethyl 1-carbamoyl-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate?
The InChIKey is XDSAVGBIARKLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF2N4O4/c20-12-7-14(22)13(21)6-11(12)17(27)24-16-8-15(25-26(16)19(23)29)18(28)30-9-10-4-2-1-3-5-10/h6-8,10H,1-5,9H2,(H2,23,29)(H,24,27).
What are the key properties of cyclohexylmethyl 1-carbamoyl-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate?
cyclohexylmethyl 1-carbamoyl-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate has a molecular weight of 440.83 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl 1-carbamoyl-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate is sourced from PubChem (CID 69278487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).