ethyl 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-propylamino]cyclohexane-1-carboxylate

C23H27ClF2N4O4 — CID 15947881

IUPACethyl 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-propylamino]cyclohexane-1-carboxylate
SMILESCCCN(C(=O)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n[nH]1)C1CCC(C(=O)OCC)CC1
InChIInChI=1S/C23H27ClF2N4O4/c1-3-9-30(14-7-5-13(6-8-14)23(33)34-4-2)22(32)19-12-20(29-28-19)27-21(31)15-10-17(25)18(26)11-16(15)24/h10-14H,3-9H2,1-2H3,(H2,27,28,29,31)
InChIKeyPIERQSGPDSDRHL-UHFFFAOYSA-N
MW496.94 g/mol
LogP4.57
Rot. Bonds8

About ethyl 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-propylamino]cyclohexane-1-carboxylate

ethyl 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-propylamino]cyclohexane-1-carboxylate (PubChem CID 15947881) has the molecular formula C23H27ClF2N4O4 and a molecular weight of 496.94 g/mol. Its IUPAC name is ethyl 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-propylamino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-propylamino]cyclohexane-1-carboxylate
PubChem CID15947881
Molecular FormulaC23H27ClF2N4O4
Molecular Weight496.94 g/mol
Exact Mass496.17
IUPAC Nameethyl 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-propylamino]cyclohexane-1-carboxylate
SMILESCCCN(C(=O)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n[nH]1)C1CCC(C(=O)OCC)CC1
InChIInChI=1S/C23H27ClF2N4O4/c1-3-9-30(14-7-5-13(6-8-14)23(33)34-4-2)22(32)19-12-20(29-28-19)27-21(31)15-10-17(25)18(26)11-16(15)24/h10-14H,3-9H2,1-2H3,(H2,27,28,29,31)
InChIKeyPIERQSGPDSDRHL-UHFFFAOYSA-N
XLogP4.57
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.94
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 ethyl 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-propylamino]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-propylamino]cyclohexane-1-carboxylate (CID 15947881) is ethyl 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-propylamino]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-propylamino]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-propylamino]cyclohexane-1-carboxylate is CCCN(C(=O)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n[nH]1)C1CCC(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-propylamino]cyclohexane-1-carboxylate?
The InChIKey is PIERQSGPDSDRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClF2N4O4/c1-3-9-30(14-7-5-13(6-8-14)23(33)34-4-2)22(32)19-12-20(29-28-19)27-21(31)15-10-17(25)18(26)11-16(15)24/h10-14H,3-9H2,1-2H3,(H2,27,28,29,31).
What are the key properties of ethyl 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-propylamino]cyclohexane-1-carboxylate?
ethyl 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-propylamino]cyclohexane-1-carboxylate has a molecular weight of 496.94 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-propylamino]cyclohexane-1-carboxylate is sourced from PubChem (CID 15947881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).