N-[1-(4-butan-2-ylphenyl)propyl]-1-[(3-chloro-4-fluorophenoxy)methyl]pyrazole-3-carboxamide

C24H27ClFN3O2 — CID 19268711

IUPACN-[1-(4-butan-2-ylphenyl)propyl]-1-[(3-chloro-4-fluorophenoxy)methyl]pyrazole-3-carboxamide
SMILESCCC(C)c1ccc(C(CC)NC(=O)c2ccn(COc3ccc(F)c(Cl)c3)n2)cc1
InChIInChI=1S/C24H27ClFN3O2/c1-4-16(3)17-6-8-18(9-7-17)22(5-2)27-24(30)23-12-13-29(28-23)15-31-19-10-11-21(26)20(25)14-19/h6-14,16,22H,4-5,15H2,1-3H3,(H,27,30)
InChIKeyBYYWPANCFXHUQO-UHFFFAOYSA-N
MW443.95 g/mol
LogP6.11
Rot. Bonds9

About N-[1-(4-butan-2-ylphenyl)propyl]-1-[(3-chloro-4-fluorophenoxy)methyl]pyrazole-3-carboxamide

N-[1-(4-butan-2-ylphenyl)propyl]-1-[(3-chloro-4-fluorophenoxy)methyl]pyrazole-3-carboxamide (PubChem CID 19268711) has the molecular formula C24H27ClFN3O2 and a molecular weight of 443.95 g/mol. Its IUPAC name is N-[1-(4-butan-2-ylphenyl)propyl]-1-[(3-chloro-4-fluorophenoxy)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-(4-butan-2-ylphenyl)propyl]-1-[(3-chloro-4-fluorophenoxy)methyl]pyrazole-3-carboxamide
PubChem CID19268711
Molecular FormulaC24H27ClFN3O2
Molecular Weight443.95 g/mol
Exact Mass443.18
IUPAC NameN-[1-(4-butan-2-ylphenyl)propyl]-1-[(3-chloro-4-fluorophenoxy)methyl]pyrazole-3-carboxamide
SMILESCCC(C)c1ccc(C(CC)NC(=O)c2ccn(COc3ccc(F)c(Cl)c3)n2)cc1
InChIInChI=1S/C24H27ClFN3O2/c1-4-16(3)17-6-8-18(9-7-17)22(5-2)27-24(30)23-12-13-29(28-23)15-31-19-10-11-21(26)20(25)14-19/h6-14,16,22H,4-5,15H2,1-3H3,(H,27,30)
InChIKeyBYYWPANCFXHUQO-UHFFFAOYSA-N
XLogP6.11
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.95
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-chloro-4-fluorophenoxy)methyl]-N-[1-(4-methylphenyl)propyl]pyrazole-3-carboxamide
CID 19268710
N-[1-(4-butan-2-ylphenyl)propyl]-1-[(4-chloro-3,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide
CID 19275324
N-[1-(4-butan-2-ylphenyl)propyl]-1-[(4-chloro-2-methylphenoxy)methyl]pyrazole-3-carboxamide
CID 19277743
1-[(3-chloro-4-fluorophenoxy)methyl]-N-[1-(2-ethylpyrazol-3-yl)ethyl]pyrazole-3-carboxamide
CID 19268854
1-[(3-chloro-4-fluorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)pyrazole-3-carboxamide
CID 19268693
1-(phenoxymethyl)-N-(1-phenylpropyl)pyrazole-3-carboxamide
CID 19271107
1-[(3-chloro-4-fluorophenoxy)methyl]pyrazole-3-carboxylic acid
CID 7017307
1-[(3-chlorophenoxy)methyl]-N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]pyrazole-3-carboxamide
CID 110278445
1-[(3-chloro-4-fluorophenoxy)methyl]-N-(3-pyrazol-1-ylpropyl)pyrazole-3-carboxamide
CID 19268893
1-[(4-propan-2-ylphenoxy)methyl]-N-(2,3,5,6-tetrafluorophenyl)pyrazole-3-carboxamide
CID 19275815
1-[(3-chloro-4-fluorophenoxy)methyl]-N-pyridin-3-ylpyrazole-3-carboxamide
CID 4774955
1-[(3-chloro-4-fluorophenoxy)methyl]-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-3-carboxamide
CID 19268702

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-butan-2-ylphenyl)propyl]-1-[(3-chloro-4-fluorophenoxy)methyl]pyrazole-3-carboxamide?
The IUPAC name of N-[1-(4-butan-2-ylphenyl)propyl]-1-[(3-chloro-4-fluorophenoxy)methyl]pyrazole-3-carboxamide (CID 19268711) is N-[1-(4-butan-2-ylphenyl)propyl]-1-[(3-chloro-4-fluorophenoxy)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-[1-(4-butan-2-ylphenyl)propyl]-1-[(3-chloro-4-fluorophenoxy)methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-[1-(4-butan-2-ylphenyl)propyl]-1-[(3-chloro-4-fluorophenoxy)methyl]pyrazole-3-carboxamide is CCC(C)c1ccc(C(CC)NC(=O)c2ccn(COc3ccc(F)c(Cl)c3)n2)cc1.
What is the InChIKey of N-[1-(4-butan-2-ylphenyl)propyl]-1-[(3-chloro-4-fluorophenoxy)methyl]pyrazole-3-carboxamide?
The InChIKey is BYYWPANCFXHUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClFN3O2/c1-4-16(3)17-6-8-18(9-7-17)22(5-2)27-24(30)23-12-13-29(28-23)15-31-19-10-11-21(26)20(25)14-19/h6-14,16,22H,4-5,15H2,1-3H3,(H,27,30).
What are the key properties of N-[1-(4-butan-2-ylphenyl)propyl]-1-[(3-chloro-4-fluorophenoxy)methyl]pyrazole-3-carboxamide?
N-[1-(4-butan-2-ylphenyl)propyl]-1-[(3-chloro-4-fluorophenoxy)methyl]pyrazole-3-carboxamide has a molecular weight of 443.95 g/mol, XLogP of 6.11, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-butan-2-ylphenyl)propyl]-1-[(3-chloro-4-fluorophenoxy)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19268711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).