1-(3-chloro-2-methylphenyl)-5-piperidin-4-yl-N-(2,3,5,6-tetrafluorophenyl)pyrazole-4-carboxamide

C22H19ClF4N4O — CID 46280305

IUPAC1-(3-chloro-2-methylphenyl)-5-piperidin-4-yl-N-(2,3,5,6-tetrafluorophenyl)pyrazole-4-carboxamide
SMILESCc1c(Cl)cccc1-n1ncc(C(=O)Nc2c(F)c(F)cc(F)c2F)c1C1CCNCC1
InChIInChI=1S/C22H19ClF4N4O/c1-11-14(23)3-2-4-17(11)31-21(12-5-7-28-8-6-12)13(10-29-31)22(32)30-20-18(26)15(24)9-16(25)19(20)27/h2-4,9-10,12,28H,5-8H2,1H3,(H,30,32)
InChIKeySPUPIGIKGFWJEA-UHFFFAOYSA-N
MW466.87 g/mol
LogP5.11
Rot. Bonds4

About 1-(3-chloro-2-methylphenyl)-5-piperidin-4-yl-N-(2,3,5,6-tetrafluorophenyl)pyrazole-4-carboxamide

1-(3-chloro-2-methylphenyl)-5-piperidin-4-yl-N-(2,3,5,6-tetrafluorophenyl)pyrazole-4-carboxamide (PubChem CID 46280305) has the molecular formula C22H19ClF4N4O and a molecular weight of 466.87 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-5-piperidin-4-yl-N-(2,3,5,6-tetrafluorophenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-5-piperidin-4-yl-N-(2,3,5,6-tetrafluorophenyl)pyrazole-4-carboxamide
PubChem CID46280305
Molecular FormulaC22H19ClF4N4O
Molecular Weight466.87 g/mol
Exact Mass466.12
IUPAC Name1-(3-chloro-2-methylphenyl)-5-piperidin-4-yl-N-(2,3,5,6-tetrafluorophenyl)pyrazole-4-carboxamide
SMILESCc1c(Cl)cccc1-n1ncc(C(=O)Nc2c(F)c(F)cc(F)c2F)c1C1CCNCC1
InChIInChI=1S/C22H19ClF4N4O/c1-11-14(23)3-2-4-17(11)31-21(12-5-7-28-8-6-12)13(10-29-31)22(32)30-20-18(26)15(24)9-16(25)19(20)27/h2-4,9-10,12,28H,5-8H2,1H3,(H,30,32)
InChIKeySPUPIGIKGFWJEA-UHFFFAOYSA-N
XLogP5.11
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.87
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1-(3-chloro-2-methylphenyl)-5-piperidin-4-yl-N-(2,3,5,6-tetrafluorophenyl)pyrazole-4-carboxamide?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-5-piperidin-4-yl-N-(2,3,5,6-tetrafluorophenyl)pyrazole-4-carboxamide (CID 46280305) is 1-(3-chloro-2-methylphenyl)-5-piperidin-4-yl-N-(2,3,5,6-tetrafluorophenyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-5-piperidin-4-yl-N-(2,3,5,6-tetrafluorophenyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-5-piperidin-4-yl-N-(2,3,5,6-tetrafluorophenyl)pyrazole-4-carboxamide is Cc1c(Cl)cccc1-n1ncc(C(=O)Nc2c(F)c(F)cc(F)c2F)c1C1CCNCC1.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-5-piperidin-4-yl-N-(2,3,5,6-tetrafluorophenyl)pyrazole-4-carboxamide?
The InChIKey is SPUPIGIKGFWJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF4N4O/c1-11-14(23)3-2-4-17(11)31-21(12-5-7-28-8-6-12)13(10-29-31)22(32)30-20-18(26)15(24)9-16(25)19(20)27/h2-4,9-10,12,28H,5-8H2,1H3,(H,30,32).
What are the key properties of 1-(3-chloro-2-methylphenyl)-5-piperidin-4-yl-N-(2,3,5,6-tetrafluorophenyl)pyrazole-4-carboxamide?
1-(3-chloro-2-methylphenyl)-5-piperidin-4-yl-N-(2,3,5,6-tetrafluorophenyl)pyrazole-4-carboxamide has a molecular weight of 466.87 g/mol, XLogP of 5.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-5-piperidin-4-yl-N-(2,3,5,6-tetrafluorophenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 46280305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).