1-(1-chloro-2H-pyrimidin-2-yl)-N-[4-methyl-2-[4-(trifluoromethyl)phenyl]pentyl]pyrazole-4-carboxamide

C21H23ClF3N5O — CID 87569221

IUPAC1-(1-chloro-2H-pyrimidin-2-yl)-N-[4-methyl-2-[4-(trifluoromethyl)phenyl]pentyl]pyrazole-4-carboxamide
SMILESCC(C)CC(CNC(=O)c1cnn(C2N=CC=CN2Cl)c1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H23ClF3N5O/c1-14(2)10-16(15-4-6-18(7-5-15)21(23,24)25)11-27-19(31)17-12-28-30(13-17)20-26-8-3-9-29(20)22/h3-9,12-14,16,20H,10-11H2,1-2H3,(H,27,31)
InChIKeyPSEDATMOBFLUMB-UHFFFAOYSA-N
MW453.90 g/mol
LogP4.97
Rot. Bonds7

About 1-(1-chloro-2H-pyrimidin-2-yl)-N-[4-methyl-2-[4-(trifluoromethyl)phenyl]pentyl]pyrazole-4-carboxamide

1-(1-chloro-2H-pyrimidin-2-yl)-N-[4-methyl-2-[4-(trifluoromethyl)phenyl]pentyl]pyrazole-4-carboxamide (PubChem CID 87569221) has the molecular formula C21H23ClF3N5O and a molecular weight of 453.90 g/mol. Its IUPAC name is 1-(1-chloro-2H-pyrimidin-2-yl)-N-[4-methyl-2-[4-(trifluoromethyl)phenyl]pentyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(1-chloro-2H-pyrimidin-2-yl)-N-[4-methyl-2-[4-(trifluoromethyl)phenyl]pentyl]pyrazole-4-carboxamide
PubChem CID87569221
Molecular FormulaC21H23ClF3N5O
Molecular Weight453.90 g/mol
Exact Mass453.15
IUPAC Name1-(1-chloro-2H-pyrimidin-2-yl)-N-[4-methyl-2-[4-(trifluoromethyl)phenyl]pentyl]pyrazole-4-carboxamide
SMILESCC(C)CC(CNC(=O)c1cnn(C2N=CC=CN2Cl)c1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H23ClF3N5O/c1-14(2)10-16(15-4-6-18(7-5-15)21(23,24)25)11-27-19(31)17-12-28-30(13-17)20-26-8-3-9-29(20)22/h3-9,12-14,16,20H,10-11H2,1-2H3,(H,27,31)
InChIKeyPSEDATMOBFLUMB-UHFFFAOYSA-N
XLogP4.97
TPSA62.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.90
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-chloro-2H-pyrimidin-2-yl)-N-[4-methyl-2-[4-(trifluoromethyl)phenyl]pentyl]pyrazole-4-carboxamide?
The IUPAC name of 1-(1-chloro-2H-pyrimidin-2-yl)-N-[4-methyl-2-[4-(trifluoromethyl)phenyl]pentyl]pyrazole-4-carboxamide (CID 87569221) is 1-(1-chloro-2H-pyrimidin-2-yl)-N-[4-methyl-2-[4-(trifluoromethyl)phenyl]pentyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-(1-chloro-2H-pyrimidin-2-yl)-N-[4-methyl-2-[4-(trifluoromethyl)phenyl]pentyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-(1-chloro-2H-pyrimidin-2-yl)-N-[4-methyl-2-[4-(trifluoromethyl)phenyl]pentyl]pyrazole-4-carboxamide is CC(C)CC(CNC(=O)c1cnn(C2N=CC=CN2Cl)c1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(1-chloro-2H-pyrimidin-2-yl)-N-[4-methyl-2-[4-(trifluoromethyl)phenyl]pentyl]pyrazole-4-carboxamide?
The InChIKey is PSEDATMOBFLUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF3N5O/c1-14(2)10-16(15-4-6-18(7-5-15)21(23,24)25)11-27-19(31)17-12-28-30(13-17)20-26-8-3-9-29(20)22/h3-9,12-14,16,20H,10-11H2,1-2H3,(H,27,31).
What are the key properties of 1-(1-chloro-2H-pyrimidin-2-yl)-N-[4-methyl-2-[4-(trifluoromethyl)phenyl]pentyl]pyrazole-4-carboxamide?
1-(1-chloro-2H-pyrimidin-2-yl)-N-[4-methyl-2-[4-(trifluoromethyl)phenyl]pentyl]pyrazole-4-carboxamide has a molecular weight of 453.90 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-chloro-2H-pyrimidin-2-yl)-N-[4-methyl-2-[4-(trifluoromethyl)phenyl]pentyl]pyrazole-4-carboxamide is sourced from PubChem (CID 87569221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).