4-(2-chloro-4-fluorophenyl)-N-[1-(2-methylpropyl)pyrazol-4-yl]piperazine-1-carboxamide

C18H23ClFN5O — CID 154834258

IUPAC4-(2-chloro-4-fluorophenyl)-N-[1-(2-methylpropyl)pyrazol-4-yl]piperazine-1-carboxamide
SMILESCC(C)Cn1cc(NC(=O)N2CCN(c3ccc(F)cc3Cl)CC2)cn1
InChIInChI=1S/C18H23ClFN5O/c1-13(2)11-25-12-15(10-21-25)22-18(26)24-7-5-23(6-8-24)17-4-3-14(20)9-16(17)19/h3-4,9-10,12-13H,5-8,11H2,1-2H3,(H,22,26)
InChIKeyJOEBZENOSVDOAT-UHFFFAOYSA-N
MW379.87 g/mol
LogP3.69
Rot. Bonds4

About 4-(2-chloro-4-fluorophenyl)-N-[1-(2-methylpropyl)pyrazol-4-yl]piperazine-1-carboxamide

4-(2-chloro-4-fluorophenyl)-N-[1-(2-methylpropyl)pyrazol-4-yl]piperazine-1-carboxamide (PubChem CID 154834258) has the molecular formula C18H23ClFN5O and a molecular weight of 379.87 g/mol. Its IUPAC name is 4-(2-chloro-4-fluorophenyl)-N-[1-(2-methylpropyl)pyrazol-4-yl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(2-chloro-4-fluorophenyl)-N-[1-(2-methylpropyl)pyrazol-4-yl]piperazine-1-carboxamide
PubChem CID154834258
Molecular FormulaC18H23ClFN5O
Molecular Weight379.87 g/mol
Exact Mass379.16
IUPAC Name4-(2-chloro-4-fluorophenyl)-N-[1-(2-methylpropyl)pyrazol-4-yl]piperazine-1-carboxamide
SMILESCC(C)Cn1cc(NC(=O)N2CCN(c3ccc(F)cc3Cl)CC2)cn1
InChIInChI=1S/C18H23ClFN5O/c1-13(2)11-25-12-15(10-21-25)22-18(26)24-7-5-23(6-8-24)17-4-3-14(20)9-16(17)19/h3-4,9-10,12-13H,5-8,11H2,1-2H3,(H,22,26)
InChIKeyJOEBZENOSVDOAT-UHFFFAOYSA-N
XLogP3.69
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.87
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-fluorophenyl)-N-[1-(2-methylpropyl)pyrazol-4-yl]piperazine-1-carboxamide?
The IUPAC name of 4-(2-chloro-4-fluorophenyl)-N-[1-(2-methylpropyl)pyrazol-4-yl]piperazine-1-carboxamide (CID 154834258) is 4-(2-chloro-4-fluorophenyl)-N-[1-(2-methylpropyl)pyrazol-4-yl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(2-chloro-4-fluorophenyl)-N-[1-(2-methylpropyl)pyrazol-4-yl]piperazine-1-carboxamide?
The canonical SMILES for 4-(2-chloro-4-fluorophenyl)-N-[1-(2-methylpropyl)pyrazol-4-yl]piperazine-1-carboxamide is CC(C)Cn1cc(NC(=O)N2CCN(c3ccc(F)cc3Cl)CC2)cn1.
What is the InChIKey of 4-(2-chloro-4-fluorophenyl)-N-[1-(2-methylpropyl)pyrazol-4-yl]piperazine-1-carboxamide?
The InChIKey is JOEBZENOSVDOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClFN5O/c1-13(2)11-25-12-15(10-21-25)22-18(26)24-7-5-23(6-8-24)17-4-3-14(20)9-16(17)19/h3-4,9-10,12-13H,5-8,11H2,1-2H3,(H,22,26).
What are the key properties of 4-(2-chloro-4-fluorophenyl)-N-[1-(2-methylpropyl)pyrazol-4-yl]piperazine-1-carboxamide?
4-(2-chloro-4-fluorophenyl)-N-[1-(2-methylpropyl)pyrazol-4-yl]piperazine-1-carboxamide has a molecular weight of 379.87 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-fluorophenyl)-N-[1-(2-methylpropyl)pyrazol-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 154834258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).