N-[1-(4-butan-2-ylphenyl)propyl]-1-[(4-chloro-3,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide

C26H32ClN3O2 — CID 19275324

IUPACN-[1-(4-butan-2-ylphenyl)propyl]-1-[(4-chloro-3,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide
SMILESCCC(C)c1ccc(C(CC)NC(=O)c2ccn(COc3cc(C)c(Cl)c(C)c3)n2)cc1
InChIInChI=1S/C26H32ClN3O2/c1-6-17(3)20-8-10-21(11-9-20)23(7-2)28-26(31)24-12-13-30(29-24)16-32-22-14-18(4)25(27)19(5)15-22/h8-15,17,23H,6-7,16H2,1-5H3,(H,28,31)
InChIKeyIESVLXFQSHMOOD-UHFFFAOYSA-N
MW454.01 g/mol
LogP6.58
Rot. Bonds9

About N-[1-(4-butan-2-ylphenyl)propyl]-1-[(4-chloro-3,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide

N-[1-(4-butan-2-ylphenyl)propyl]-1-[(4-chloro-3,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide (PubChem CID 19275324) has the molecular formula C26H32ClN3O2 and a molecular weight of 454.01 g/mol. Its IUPAC name is N-[1-(4-butan-2-ylphenyl)propyl]-1-[(4-chloro-3,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-(4-butan-2-ylphenyl)propyl]-1-[(4-chloro-3,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide
PubChem CID19275324
Molecular FormulaC26H32ClN3O2
Molecular Weight454.01 g/mol
Exact Mass453.22
IUPAC NameN-[1-(4-butan-2-ylphenyl)propyl]-1-[(4-chloro-3,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide
SMILESCCC(C)c1ccc(C(CC)NC(=O)c2ccn(COc3cc(C)c(Cl)c(C)c3)n2)cc1
InChIInChI=1S/C26H32ClN3O2/c1-6-17(3)20-8-10-21(11-9-20)23(7-2)28-26(31)24-12-13-30(29-24)16-32-22-14-18(4)25(27)19(5)15-22/h8-15,17,23H,6-7,16H2,1-5H3,(H,28,31)
InChIKeyIESVLXFQSHMOOD-UHFFFAOYSA-N
XLogP6.58
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.01
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(4-butan-2-ylphenyl)propyl]-1-[(4-chloro-2-methylphenoxy)methyl]pyrazole-3-carboxamide
CID 19277743
N-[1-(4-butan-2-ylphenyl)propyl]-1-[(3-chloro-4-fluorophenoxy)methyl]pyrazole-3-carboxamide
CID 19268711
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-(2-methylpropyl)pyrazole-3-carboxamide
CID 4862750
1-[(3-chloro-4-fluorophenoxy)methyl]-N-[1-(4-methylphenyl)propyl]pyrazole-3-carboxamide
CID 19268710
1-(phenoxymethyl)-N-(1-phenylpropyl)pyrazole-3-carboxamide
CID 19271107
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]pyrazole-3-carboxamide
CID 19275347
1-[(2,5-dimethylphenoxy)methyl]-N-[1-(4-methylphenyl)propyl]pyrazole-3-carboxamide
CID 19272828
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[2-(diethylamino)ethyl]pyrazole-3-carboxamide
CID 19275493
(2R)-N-[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]propyl]-2-(4-chloro-3,5-dimethylphenoxy)propanamide
CID 27522422
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-(3-chloro-2-methylphenyl)pyrazole-3-carboxamide
CID 19275232
propan-2-yl 4-[[1-[(4-chloro-3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-1-ethylpyrazole-3-carboxylate
CID 19404548
2-[3-[1-(4-propan-2-ylphenyl)propylcarbamoyl]pyrazol-1-yl]acetic acid
CID 19500181

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-butan-2-ylphenyl)propyl]-1-[(4-chloro-3,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide?
The IUPAC name of N-[1-(4-butan-2-ylphenyl)propyl]-1-[(4-chloro-3,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide (CID 19275324) is N-[1-(4-butan-2-ylphenyl)propyl]-1-[(4-chloro-3,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-[1-(4-butan-2-ylphenyl)propyl]-1-[(4-chloro-3,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-[1-(4-butan-2-ylphenyl)propyl]-1-[(4-chloro-3,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide is CCC(C)c1ccc(C(CC)NC(=O)c2ccn(COc3cc(C)c(Cl)c(C)c3)n2)cc1.
What is the InChIKey of N-[1-(4-butan-2-ylphenyl)propyl]-1-[(4-chloro-3,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide?
The InChIKey is IESVLXFQSHMOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN3O2/c1-6-17(3)20-8-10-21(11-9-20)23(7-2)28-26(31)24-12-13-30(29-24)16-32-22-14-18(4)25(27)19(5)15-22/h8-15,17,23H,6-7,16H2,1-5H3,(H,28,31).
What are the key properties of N-[1-(4-butan-2-ylphenyl)propyl]-1-[(4-chloro-3,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide?
N-[1-(4-butan-2-ylphenyl)propyl]-1-[(4-chloro-3,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide has a molecular weight of 454.01 g/mol, XLogP of 6.58, 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-[(4-chloro-3,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19275324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).