N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-4-[(4-cyanophenyl)methoxy]benzamide

C26H21ClN4O2 — CID 156902361

IUPACN-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-4-[(4-cyanophenyl)methoxy]benzamide
SMILESCc1nn(-c2ccc(NC(=O)c3ccc(OCc4ccc(C#N)cc4)cc3)cc2)c(C)c1Cl
InChIInChI=1S/C26H21ClN4O2/c1-17-25(27)18(2)31(30-17)23-11-9-22(10-12-23)29-26(32)21-7-13-24(14-8-21)33-16-20-5-3-19(15-28)4-6-20/h3-14H,16H2,1-2H3,(H,29,32)
InChIKeyMHTGTGPKIGFYPY-UHFFFAOYSA-N
MW456.93 g/mol
LogP5.85
Rot. Bonds6

About N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-4-[(4-cyanophenyl)methoxy]benzamide

N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-4-[(4-cyanophenyl)methoxy]benzamide (PubChem CID 156902361) has the molecular formula C26H21ClN4O2 and a molecular weight of 456.93 g/mol. Its IUPAC name is N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-4-[(4-cyanophenyl)methoxy]benzamide.

Molecular Properties

Compound NameN-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-4-[(4-cyanophenyl)methoxy]benzamide
PubChem CID156902361
Molecular FormulaC26H21ClN4O2
Molecular Weight456.93 g/mol
Exact Mass456.14
IUPAC NameN-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-4-[(4-cyanophenyl)methoxy]benzamide
SMILESCc1nn(-c2ccc(NC(=O)c3ccc(OCc4ccc(C#N)cc4)cc3)cc2)c(C)c1Cl
InChIInChI=1S/C26H21ClN4O2/c1-17-25(27)18(2)31(30-17)23-11-9-22(10-12-23)29-26(32)21-7-13-24(14-8-21)33-16-20-5-3-19(15-28)4-6-20/h3-14H,16H2,1-2H3,(H,29,32)
InChIKeyMHTGTGPKIGFYPY-UHFFFAOYSA-N
XLogP5.85
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.93
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(4-cyanophenyl)benzamide
CID 26289954
4-[(4-bromo-1-methylpyrazol-3-yl)methoxy]-N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]benzamide
CID 156902294
4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(5-cyano-2-ethoxyphenyl)benzamide
CID 47071590
4-cyano-N-(4-phenylmethoxyphenyl)benzamide
CID 40610982
4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(4-methylsulfonylphenyl)benzamide
CID 26239294
4-[[4-(4-cyanophenyl)phenoxy]methyl]-N-phenylbenzamide
CID 7670252
4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(3-methoxyphenyl)benzamide
CID 26914610
4-[[4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoyl]amino]-N-(2-methoxyphenyl)benzamide
CID 26522602
4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2,5-dimethoxyphenyl)benzamide
CID 26415061
1-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-3-(4-methoxyphenyl)urea
CID 35281421
4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]benzamide
CID 32965127
4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-phenylmethoxybenzamide
CID 26179891

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-4-[(4-cyanophenyl)methoxy]benzamide?
The IUPAC name of N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-4-[(4-cyanophenyl)methoxy]benzamide (CID 156902361) is N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-4-[(4-cyanophenyl)methoxy]benzamide.
What is the SMILES notation for N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-4-[(4-cyanophenyl)methoxy]benzamide?
The canonical SMILES for N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-4-[(4-cyanophenyl)methoxy]benzamide is Cc1nn(-c2ccc(NC(=O)c3ccc(OCc4ccc(C#N)cc4)cc3)cc2)c(C)c1Cl.
What is the InChIKey of N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-4-[(4-cyanophenyl)methoxy]benzamide?
The InChIKey is MHTGTGPKIGFYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN4O2/c1-17-25(27)18(2)31(30-17)23-11-9-22(10-12-23)29-26(32)21-7-13-24(14-8-21)33-16-20-5-3-19(15-28)4-6-20/h3-14H,16H2,1-2H3,(H,29,32).
What are the key properties of N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-4-[(4-cyanophenyl)methoxy]benzamide?
N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-4-[(4-cyanophenyl)methoxy]benzamide has a molecular weight of 456.93 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-4-[(4-cyanophenyl)methoxy]benzamide is sourced from PubChem (CID 156902361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).