3-(2,5-difluorophenyl)-5-(3-hydroxy-3-phenylpropyl)-N,N-dimethyl-5-phenyl-4H-pyrazole-1-carboxamide

C27H27F2N3O2 — CID 59347711

IUPAC3-(2,5-difluorophenyl)-5-(3-hydroxy-3-phenylpropyl)-N,N-dimethyl-5-phenyl-4H-pyrazole-1-carboxamide
SMILESCN(C)C(=O)N1N=C(c2cc(F)ccc2F)CC1(CCC(O)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H27F2N3O2/c1-31(2)26(34)32-27(20-11-7-4-8-12-20,16-15-25(33)19-9-5-3-6-10-19)18-24(30-32)22-17-21(28)13-14-23(22)29/h3-14,17,25,33H,15-16,18H2,1-2H3
InChIKeyJSNUBIUDNGRYTH-UHFFFAOYSA-N
MW463.53 g/mol
LogP5.47
Rot. Bonds6

About 3-(2,5-difluorophenyl)-5-(3-hydroxy-3-phenylpropyl)-N,N-dimethyl-5-phenyl-4H-pyrazole-1-carboxamide

3-(2,5-difluorophenyl)-5-(3-hydroxy-3-phenylpropyl)-N,N-dimethyl-5-phenyl-4H-pyrazole-1-carboxamide (PubChem CID 59347711) has the molecular formula C27H27F2N3O2 and a molecular weight of 463.53 g/mol. Its IUPAC name is 3-(2,5-difluorophenyl)-5-(3-hydroxy-3-phenylpropyl)-N,N-dimethyl-5-phenyl-4H-pyrazole-1-carboxamide.

Molecular Properties

Compound Name3-(2,5-difluorophenyl)-5-(3-hydroxy-3-phenylpropyl)-N,N-dimethyl-5-phenyl-4H-pyrazole-1-carboxamide
PubChem CID59347711
Molecular FormulaC27H27F2N3O2
Molecular Weight463.53 g/mol
Exact Mass463.21
IUPAC Name3-(2,5-difluorophenyl)-5-(3-hydroxy-3-phenylpropyl)-N,N-dimethyl-5-phenyl-4H-pyrazole-1-carboxamide
SMILESCN(C)C(=O)N1N=C(c2cc(F)ccc2F)CC1(CCC(O)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H27F2N3O2/c1-31(2)26(34)32-27(20-11-7-4-8-12-20,16-15-25(33)19-9-5-3-6-10-19)18-24(30-32)22-17-21(28)13-14-23(22)29/h3-14,17,25,33H,15-16,18H2,1-2H3
InChIKeyJSNUBIUDNGRYTH-UHFFFAOYSA-N
XLogP5.47
TPSA56.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.53
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-difluorophenyl)-5-(3-hydroxy-3-phenylpropyl)-N,N-dimethyl-5-phenyl-4H-pyrazole-1-carboxamide?
The IUPAC name of 3-(2,5-difluorophenyl)-5-(3-hydroxy-3-phenylpropyl)-N,N-dimethyl-5-phenyl-4H-pyrazole-1-carboxamide (CID 59347711) is 3-(2,5-difluorophenyl)-5-(3-hydroxy-3-phenylpropyl)-N,N-dimethyl-5-phenyl-4H-pyrazole-1-carboxamide.
What is the SMILES notation for 3-(2,5-difluorophenyl)-5-(3-hydroxy-3-phenylpropyl)-N,N-dimethyl-5-phenyl-4H-pyrazole-1-carboxamide?
The canonical SMILES for 3-(2,5-difluorophenyl)-5-(3-hydroxy-3-phenylpropyl)-N,N-dimethyl-5-phenyl-4H-pyrazole-1-carboxamide is CN(C)C(=O)N1N=C(c2cc(F)ccc2F)CC1(CCC(O)c1ccccc1)c1ccccc1.
What is the InChIKey of 3-(2,5-difluorophenyl)-5-(3-hydroxy-3-phenylpropyl)-N,N-dimethyl-5-phenyl-4H-pyrazole-1-carboxamide?
The InChIKey is JSNUBIUDNGRYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N3O2/c1-31(2)26(34)32-27(20-11-7-4-8-12-20,16-15-25(33)19-9-5-3-6-10-19)18-24(30-32)22-17-21(28)13-14-23(22)29/h3-14,17,25,33H,15-16,18H2,1-2H3.
What are the key properties of 3-(2,5-difluorophenyl)-5-(3-hydroxy-3-phenylpropyl)-N,N-dimethyl-5-phenyl-4H-pyrazole-1-carboxamide?
3-(2,5-difluorophenyl)-5-(3-hydroxy-3-phenylpropyl)-N,N-dimethyl-5-phenyl-4H-pyrazole-1-carboxamide has a molecular weight of 463.53 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-difluorophenyl)-5-(3-hydroxy-3-phenylpropyl)-N,N-dimethyl-5-phenyl-4H-pyrazole-1-carboxamide is sourced from PubChem (CID 59347711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).