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

C25H30ClN3O2 — CID 19277743

IUPACN-[1-(4-butan-2-ylphenyl)propyl]-1-[(4-chloro-2-methylphenoxy)methyl]pyrazole-3-carboxamide
SMILESCCC(C)c1ccc(C(CC)NC(=O)c2ccn(COc3ccc(Cl)cc3C)n2)cc1
InChIInChI=1S/C25H30ClN3O2/c1-5-17(3)19-7-9-20(10-8-19)22(6-2)27-25(30)23-13-14-29(28-23)16-31-24-12-11-21(26)15-18(24)4/h7-15,17,22H,5-6,16H2,1-4H3,(H,27,30)
InChIKeyWTKVGYOHFYFPFQ-UHFFFAOYSA-N
MW439.99 g/mol
LogP6.28
Rot. Bonds9

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

N-[1-(4-butan-2-ylphenyl)propyl]-1-[(4-chloro-2-methylphenoxy)methyl]pyrazole-3-carboxamide (PubChem CID 19277743) has the molecular formula C25H30ClN3O2 and a molecular weight of 439.99 g/mol. Its IUPAC name is N-[1-(4-butan-2-ylphenyl)propyl]-1-[(4-chloro-2-methylphenoxy)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-(4-butan-2-ylphenyl)propyl]-1-[(4-chloro-2-methylphenoxy)methyl]pyrazole-3-carboxamide
PubChem CID19277743
Molecular FormulaC25H30ClN3O2
Molecular Weight439.99 g/mol
Exact Mass439.20
IUPAC NameN-[1-(4-butan-2-ylphenyl)propyl]-1-[(4-chloro-2-methylphenoxy)methyl]pyrazole-3-carboxamide
SMILESCCC(C)c1ccc(C(CC)NC(=O)c2ccn(COc3ccc(Cl)cc3C)n2)cc1
InChIInChI=1S/C25H30ClN3O2/c1-5-17(3)19-7-9-20(10-8-19)22(6-2)27-25(30)23-13-14-29(28-23)16-31-24-12-11-21(26)15-18(24)4/h7-15,17,22H,5-6,16H2,1-4H3,(H,27,30)
InChIKeyWTKVGYOHFYFPFQ-UHFFFAOYSA-N
XLogP6.28
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.99
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-[(3-chloro-4-fluorophenoxy)methyl]pyrazole-3-carboxamide
CID 19268711
1-[(2,5-dimethylphenoxy)methyl]-N-[1-(4-methylphenyl)propyl]pyrazole-3-carboxamide
CID 19272828
1-[(4-chloro-2-methylphenoxy)methyl]-N-(2-methylpropyl)pyrazole-3-carboxamide
CID 19277716
1-[(3-chloro-4-fluorophenoxy)methyl]-N-[1-(4-methylphenyl)propyl]pyrazole-3-carboxamide
CID 19268710
N-(5-chloro-2-hydroxyphenyl)-1-[(4-chloro-2-methylphenoxy)methyl]pyrazole-3-carboxamide
CID 19277666
N-[4-[[1-[(4-chloro-2-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]phenyl]-1-methylpyrazole-3-carboxamide
CID 19277888
1-[(4-chloro-2-methylphenoxy)methyl]-N-(2-methoxy-5-methylphenyl)pyrazole-3-carboxamide
CID 19277689
1-(phenoxymethyl)-N-(1-phenylpropyl)pyrazole-3-carboxamide
CID 19271107
N-(1-adamantyl)-1-[(4-chloro-2-methylphenoxy)methyl]pyrazole-3-carboxamide
CID 19277654
4-[[1-[(4-chloro-2-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-1-ethylpyrazole-3-carboxamide
CID 19277803
4-[[1-[(4-chloro-2-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-1-ethyl-N,N-dimethylpyrazole-5-carboxamide
CID 19277920

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-butan-2-ylphenyl)propyl]-1-[(4-chloro-2-methylphenoxy)methyl]pyrazole-3-carboxamide?
The IUPAC name of N-[1-(4-butan-2-ylphenyl)propyl]-1-[(4-chloro-2-methylphenoxy)methyl]pyrazole-3-carboxamide (CID 19277743) is N-[1-(4-butan-2-ylphenyl)propyl]-1-[(4-chloro-2-methylphenoxy)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-[1-(4-butan-2-ylphenyl)propyl]-1-[(4-chloro-2-methylphenoxy)methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-[1-(4-butan-2-ylphenyl)propyl]-1-[(4-chloro-2-methylphenoxy)methyl]pyrazole-3-carboxamide is CCC(C)c1ccc(C(CC)NC(=O)c2ccn(COc3ccc(Cl)cc3C)n2)cc1.
What is the InChIKey of N-[1-(4-butan-2-ylphenyl)propyl]-1-[(4-chloro-2-methylphenoxy)methyl]pyrazole-3-carboxamide?
The InChIKey is WTKVGYOHFYFPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O2/c1-5-17(3)19-7-9-20(10-8-19)22(6-2)27-25(30)23-13-14-29(28-23)16-31-24-12-11-21(26)15-18(24)4/h7-15,17,22H,5-6,16H2,1-4H3,(H,27,30).
What are the key properties of N-[1-(4-butan-2-ylphenyl)propyl]-1-[(4-chloro-2-methylphenoxy)methyl]pyrazole-3-carboxamide?
N-[1-(4-butan-2-ylphenyl)propyl]-1-[(4-chloro-2-methylphenoxy)methyl]pyrazole-3-carboxamide has a molecular weight of 439.99 g/mol, XLogP of 6.28, 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-2-methylphenoxy)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19277743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).