5-chloro-N-[2-[di(propan-2-yl)amino]ethyl]-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide

C20H28ClFN4O — CID 34819092

IUPAC5-chloro-N-[2-[di(propan-2-yl)amino]ethyl]-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide
SMILESCc1nn(Cc2ccc(F)cc2)c(Cl)c1C(=O)NCCN(C(C)C)C(C)C
InChIInChI=1S/C20H28ClFN4O/c1-13(2)25(14(3)4)11-10-23-20(27)18-15(5)24-26(19(18)21)12-16-6-8-17(22)9-7-16/h6-9,13-14H,10-12H2,1-5H3,(H,23,27)
InChIKeyWPORXHKRTIOQPQ-UHFFFAOYSA-N
MW394.92 g/mol
LogP3.88
Rot. Bonds8

About 5-chloro-N-[2-[di(propan-2-yl)amino]ethyl]-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide

5-chloro-N-[2-[di(propan-2-yl)amino]ethyl]-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide (PubChem CID 34819092) has the molecular formula C20H28ClFN4O and a molecular weight of 394.92 g/mol. Its IUPAC name is 5-chloro-N-[2-[di(propan-2-yl)amino]ethyl]-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[2-[di(propan-2-yl)amino]ethyl]-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide
PubChem CID34819092
Molecular FormulaC20H28ClFN4O
Molecular Weight394.92 g/mol
Exact Mass394.19
IUPAC Name5-chloro-N-[2-[di(propan-2-yl)amino]ethyl]-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide
SMILESCc1nn(Cc2ccc(F)cc2)c(Cl)c1C(=O)NCCN(C(C)C)C(C)C
InChIInChI=1S/C20H28ClFN4O/c1-13(2)25(14(3)4)11-10-23-20(27)18-15(5)24-26(19(18)21)12-16-6-8-17(22)9-7-16/h6-9,13-14H,10-12H2,1-5H3,(H,23,27)
InChIKeyWPORXHKRTIOQPQ-UHFFFAOYSA-N
XLogP3.88
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.92
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-5-chloro-N-[2-[di(propan-2-yl)amino]ethyl]-3-methylpyrazole-4-carboxamide
CID 30480679
5-chloro-1-[(4-fluorophenyl)methyl]-3-methyl-N-(2-methylpropyl)pyrazole-4-carboxamide
CID 51309815
5-chloro-1-[(4-fluorophenyl)methyl]-N-(3-hydroxypropyl)-3-methylpyrazole-4-carboxamide
CID 78839556
5-chloro-1-[(4-fluorophenyl)methyl]-3-methyl-N-[3-[methyl(methylsulfonyl)amino]propyl]pyrazole-4-carboxamide
CID 46434324
5-chloro-1-[(4-fluorophenyl)methyl]-N-hexyl-3-methylpyrazole-4-carboxamide
CID 32647072
N-[2-(azepan-1-yl)ethyl]-5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide
CID 55613537
5-chloro-N-(3-ethoxypropyl)-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide
CID 51314224
5-chloro-N-[2-(4-fluorophenoxy)ethyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 37363146
5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-[2-(2-methylpropanoylamino)ethyl]pyrazole-4-carboxamide
CID 31365143
5-chloro-N-(3-hydroxybutyl)-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 111429075
5-chloro-N-(4-fluorophenyl)-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 18292119
5-chloro-1-[(4-fluorophenyl)methyl]-3-methyl-N-[3-(2-oxoazepan-1-yl)propyl]pyrazole-4-carboxamide
CID 46529267

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-[di(propan-2-yl)amino]ethyl]-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide?
The IUPAC name of 5-chloro-N-[2-[di(propan-2-yl)amino]ethyl]-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide (CID 34819092) is 5-chloro-N-[2-[di(propan-2-yl)amino]ethyl]-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide.
What is the SMILES notation for 5-chloro-N-[2-[di(propan-2-yl)amino]ethyl]-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide?
The canonical SMILES for 5-chloro-N-[2-[di(propan-2-yl)amino]ethyl]-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide is Cc1nn(Cc2ccc(F)cc2)c(Cl)c1C(=O)NCCN(C(C)C)C(C)C.
What is the InChIKey of 5-chloro-N-[2-[di(propan-2-yl)amino]ethyl]-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide?
The InChIKey is WPORXHKRTIOQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClFN4O/c1-13(2)25(14(3)4)11-10-23-20(27)18-15(5)24-26(19(18)21)12-16-6-8-17(22)9-7-16/h6-9,13-14H,10-12H2,1-5H3,(H,23,27).
What are the key properties of 5-chloro-N-[2-[di(propan-2-yl)amino]ethyl]-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide?
5-chloro-N-[2-[di(propan-2-yl)amino]ethyl]-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide has a molecular weight of 394.92 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-[di(propan-2-yl)amino]ethyl]-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide is sourced from PubChem (CID 34819092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).