N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-3,3-dimethylbutanamide

C24H28ClN3O2 — CID 11963140

IUPACN-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-3,3-dimethylbutanamide
SMILESCc1cc(NC(=O)CC(C)(C)C)nn1Cc1cc(Cl)ccc1OCc1ccccc1
InChIInChI=1S/C24H28ClN3O2/c1-17-12-22(26-23(29)14-24(2,3)4)27-28(17)15-19-13-20(25)10-11-21(19)30-16-18-8-6-5-7-9-18/h5-13H,14-16H2,1-4H3,(H,26,27,29)
InChIKeyFRYNPBLEAJNBDF-UHFFFAOYSA-N
MW425.96 g/mol
LogP5.85
Rot. Bonds7

About N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-3,3-dimethylbutanamide

N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-3,3-dimethylbutanamide (PubChem CID 11963140) has the molecular formula C24H28ClN3O2 and a molecular weight of 425.96 g/mol. Its IUPAC name is N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-3,3-dimethylbutanamide
PubChem CID11963140
Molecular FormulaC24H28ClN3O2
Molecular Weight425.96 g/mol
Exact Mass425.19
IUPAC NameN-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-3,3-dimethylbutanamide
SMILESCc1cc(NC(=O)CC(C)(C)C)nn1Cc1cc(Cl)ccc1OCc1ccccc1
InChIInChI=1S/C24H28ClN3O2/c1-17-12-22(26-23(29)14-24(2,3)4)27-28(17)15-19-13-20(25)10-11-21(19)30-16-18-8-6-5-7-9-18/h5-13H,14-16H2,1-4H3,(H,26,27,29)
InChIKeyFRYNPBLEAJNBDF-UHFFFAOYSA-N
XLogP5.85
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.96
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]-2-pyridin-2-ylacetamide
CID 11963181
tert-butyl-[[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]methyl]carbamic acid
CID 68910317
N-[[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]methoxy]benzamide
CID 140539404
[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-propan-2-ylcarbamic acid
CID 68909012
4-[(2,4-dichlorophenoxy)methyl]-N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide
CID 19337198
N-[1-[(5-iodo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-4-methoxybenzamide
CID 70971099
propylamino N-[1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate
CID 143316502
1-[[5-chloro-2-[(4-methoxyphenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 86688727
4-cyano-N-[1-[(5-iodo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]benzamide
CID 70971074
4-[(4-chloro-2-methylphenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]thiophene-2-carboxamide
CID 19486813
N-(1-benzyl-5-methylpyrazol-3-yl)-2,4-dichlorobenzamide
CID 19335076
1-[[2-[(4-chlorophenyl)methoxy]-5-fluorophenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 11257347

Frequently Asked Questions

What is the IUPAC name of N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-3,3-dimethylbutanamide?
The IUPAC name of N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-3,3-dimethylbutanamide (CID 11963140) is N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-3,3-dimethylbutanamide is Cc1cc(NC(=O)CC(C)(C)C)nn1Cc1cc(Cl)ccc1OCc1ccccc1.
What is the InChIKey of N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-3,3-dimethylbutanamide?
The InChIKey is FRYNPBLEAJNBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O2/c1-17-12-22(26-23(29)14-24(2,3)4)27-28(17)15-19-13-20(25)10-11-21(19)30-16-18-8-6-5-7-9-18/h5-13H,14-16H2,1-4H3,(H,26,27,29).
What are the key properties of N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-3,3-dimethylbutanamide?
N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-3,3-dimethylbutanamide has a molecular weight of 425.96 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 11963140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).