1-(2-cyanocyclohexyl)-3-[4-(difluoromethoxy)anilino]pyrazole-4-carboxamide

C18H19F2N5O2 — CID 89464401

IUPAC1-(2-cyanocyclohexyl)-3-[4-(difluoromethoxy)anilino]pyrazole-4-carboxamide
SMILESN#CC1CCCCC1n1cc(C(N)=O)c(Nc2ccc(OC(F)F)cc2)n1
InChIInChI=1S/C18H19F2N5O2/c19-18(20)27-13-7-5-12(6-8-13)23-17-14(16(22)26)10-25(24-17)15-4-2-1-3-11(15)9-21/h5-8,10-11,15,18H,1-4H2,(H2,22,26)(H,23,24)
InChIKeyJEKUXKFYPQSKJV-UHFFFAOYSA-N
MW375.38 g/mol
LogP3.58
Rot. Bonds6

About 1-(2-cyanocyclohexyl)-3-[4-(difluoromethoxy)anilino]pyrazole-4-carboxamide

1-(2-cyanocyclohexyl)-3-[4-(difluoromethoxy)anilino]pyrazole-4-carboxamide (PubChem CID 89464401) has the molecular formula C18H19F2N5O2 and a molecular weight of 375.38 g/mol. Its IUPAC name is 1-(2-cyanocyclohexyl)-3-[4-(difluoromethoxy)anilino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-cyanocyclohexyl)-3-[4-(difluoromethoxy)anilino]pyrazole-4-carboxamide
PubChem CID89464401
Molecular FormulaC18H19F2N5O2
Molecular Weight375.38 g/mol
Exact Mass375.15
IUPAC Name1-(2-cyanocyclohexyl)-3-[4-(difluoromethoxy)anilino]pyrazole-4-carboxamide
SMILESN#CC1CCCCC1n1cc(C(N)=O)c(Nc2ccc(OC(F)F)cc2)n1
InChIInChI=1S/C18H19F2N5O2/c19-18(20)27-13-7-5-12(6-8-13)23-17-14(16(22)26)10-25(24-17)15-4-2-1-3-11(15)9-21/h5-8,10-11,15,18H,1-4H2,(H2,22,26)(H,23,24)
InChIKeyJEKUXKFYPQSKJV-UHFFFAOYSA-N
XLogP3.58
TPSA105.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanocyclohexyl)-3-[4-(difluoromethoxy)anilino]pyrazole-4-carboxamide?
The IUPAC name of 1-(2-cyanocyclohexyl)-3-[4-(difluoromethoxy)anilino]pyrazole-4-carboxamide (CID 89464401) is 1-(2-cyanocyclohexyl)-3-[4-(difluoromethoxy)anilino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-(2-cyanocyclohexyl)-3-[4-(difluoromethoxy)anilino]pyrazole-4-carboxamide?
The canonical SMILES for 1-(2-cyanocyclohexyl)-3-[4-(difluoromethoxy)anilino]pyrazole-4-carboxamide is N#CC1CCCCC1n1cc(C(N)=O)c(Nc2ccc(OC(F)F)cc2)n1.
What is the InChIKey of 1-(2-cyanocyclohexyl)-3-[4-(difluoromethoxy)anilino]pyrazole-4-carboxamide?
The InChIKey is JEKUXKFYPQSKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N5O2/c19-18(20)27-13-7-5-12(6-8-13)23-17-14(16(22)26)10-25(24-17)15-4-2-1-3-11(15)9-21/h5-8,10-11,15,18H,1-4H2,(H2,22,26)(H,23,24).
What are the key properties of 1-(2-cyanocyclohexyl)-3-[4-(difluoromethoxy)anilino]pyrazole-4-carboxamide?
1-(2-cyanocyclohexyl)-3-[4-(difluoromethoxy)anilino]pyrazole-4-carboxamide has a molecular weight of 375.38 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanocyclohexyl)-3-[4-(difluoromethoxy)anilino]pyrazole-4-carboxamide is sourced from PubChem (CID 89464401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).