4-bromo-5-propan-2-yl-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxamide

C18H20BrF3N4O — CID 56582193

IUPAC4-bromo-5-propan-2-yl-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxamide
SMILESCC(C)c1[nH]nc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCCC2)c1Br
InChIInChI=1S/C18H20BrF3N4O/c1-10(2)15-14(19)16(25-24-15)17(27)23-12-9-11(18(20,21)22)5-6-13(12)26-7-3-4-8-26/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,23,27)(H,24,25)
InChIKeyCOWHSUXOOFGBEJ-UHFFFAOYSA-N
MW445.28 g/mol
LogP5.17
Rot. Bonds4

About 4-bromo-5-propan-2-yl-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxamide

4-bromo-5-propan-2-yl-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxamide (PubChem CID 56582193) has the molecular formula C18H20BrF3N4O and a molecular weight of 445.28 g/mol. Its IUPAC name is 4-bromo-5-propan-2-yl-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-5-propan-2-yl-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxamide
PubChem CID56582193
Molecular FormulaC18H20BrF3N4O
Molecular Weight445.28 g/mol
Exact Mass444.08
IUPAC Name4-bromo-5-propan-2-yl-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxamide
SMILESCC(C)c1[nH]nc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCCC2)c1Br
InChIInChI=1S/C18H20BrF3N4O/c1-10(2)15-14(19)16(25-24-15)17(27)23-12-9-11(18(20,21)22)5-6-13(12)26-7-3-4-8-26/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,23,27)(H,24,25)
InChIKeyCOWHSUXOOFGBEJ-UHFFFAOYSA-N
XLogP5.17
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.28
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 4028135
4-butan-2-yloxy-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 3795149
5-bromo-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 1288515
N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide
CID 953308
N-(5-fluoro-2-pyrrolidin-1-ylphenyl)-4-(trifluoromethyl)benzamide
CID 113092377
2-(4-propan-2-ylphenoxy)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]acetamide
CID 5189978
2-iodo-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 2067749
4-nitro-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 1421990
2-methoxy-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 1422102
4-ethoxy-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 1395997
3-bromo-4-ethoxy-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 2067330
2-(methylsulfanylmethyl)-6-oxo-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]-1H-pyrimidine-4-carboxamide
CID 136834630

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-propan-2-yl-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-5-propan-2-yl-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxamide (CID 56582193) is 4-bromo-5-propan-2-yl-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-5-propan-2-yl-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-5-propan-2-yl-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxamide is CC(C)c1[nH]nc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCCC2)c1Br.
What is the InChIKey of 4-bromo-5-propan-2-yl-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxamide?
The InChIKey is COWHSUXOOFGBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrF3N4O/c1-10(2)15-14(19)16(25-24-15)17(27)23-12-9-11(18(20,21)22)5-6-13(12)26-7-3-4-8-26/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,23,27)(H,24,25).
What are the key properties of 4-bromo-5-propan-2-yl-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxamide?
4-bromo-5-propan-2-yl-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxamide has a molecular weight of 445.28 g/mol, XLogP of 5.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-propan-2-yl-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 56582193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).