4-chloro-N-[3-(3,4-dimethoxyphenyl)-5-(oxan-4-yl)-1H-pyrazol-4-yl]benzamide

C23H24ClN3O4 — CID 42874002

IUPAC4-chloro-N-[3-(3,4-dimethoxyphenyl)-5-(oxan-4-yl)-1H-pyrazol-4-yl]benzamide
SMILESCOc1ccc(-c2n[nH]c(C3CCOCC3)c2NC(=O)c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C23H24ClN3O4/c1-29-18-8-5-16(13-19(18)30-2)21-22(20(26-27-21)14-9-11-31-12-10-14)25-23(28)15-3-6-17(24)7-4-15/h3-8,13-14H,9-12H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyPRHJXYTXYWKGAR-UHFFFAOYSA-N
MW441.92 g/mol
LogP4.89
Rot. Bonds6

About 4-chloro-N-[3-(3,4-dimethoxyphenyl)-5-(oxan-4-yl)-1H-pyrazol-4-yl]benzamide

4-chloro-N-[3-(3,4-dimethoxyphenyl)-5-(oxan-4-yl)-1H-pyrazol-4-yl]benzamide (PubChem CID 42874002) has the molecular formula C23H24ClN3O4 and a molecular weight of 441.92 g/mol. Its IUPAC name is 4-chloro-N-[3-(3,4-dimethoxyphenyl)-5-(oxan-4-yl)-1H-pyrazol-4-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[3-(3,4-dimethoxyphenyl)-5-(oxan-4-yl)-1H-pyrazol-4-yl]benzamide
PubChem CID42874002
Molecular FormulaC23H24ClN3O4
Molecular Weight441.92 g/mol
Exact Mass441.15
IUPAC Name4-chloro-N-[3-(3,4-dimethoxyphenyl)-5-(oxan-4-yl)-1H-pyrazol-4-yl]benzamide
SMILESCOc1ccc(-c2n[nH]c(C3CCOCC3)c2NC(=O)c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C23H24ClN3O4/c1-29-18-8-5-16(13-19(18)30-2)21-22(20(26-27-21)14-9-11-31-12-10-14)25-23(28)15-3-6-17(24)7-4-15/h3-8,13-14H,9-12H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyPRHJXYTXYWKGAR-UHFFFAOYSA-N
XLogP4.89
TPSA85.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.92
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-cyclopropyl-3-phenyl-1H-pyrazol-4-yl)-3,4-dimethoxybenzamide
CID 42874460
N-[5-cyclopropyl-3-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]cyclopentanecarboxamide
CID 42685663
3-methoxy-N-[5-(oxan-4-yl)-3-phenyl-1H-pyrazol-4-yl]benzamide
CID 42687643
(2S)-N-[5-cyclopropyl-3-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]-2-phenylbutanamide
CID 93005058
3-chloro-N-[5-cyclopropyl-3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]benzamide
CID 42686831
N-[5-cyclopropyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-3,5-dimethoxybenzamide
CID 42686544
2-(4-chlorophenoxy)-N-[5-cyclopropyl-3-(4-methoxyphenyl)-1H-pyrazol-4-yl]acetamide
CID 42687695
1-(4-chlorophenyl)-3-[5-cyclopropyl-3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]urea
CID 42687445
N-[3-(3,4-dimethoxyphenyl)-5-(2-methylpropyl)-1H-pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide
CID 42873998
4-chloro-N-[3-(2,4-dimethoxyphenyl)-5-ethyl-1H-pyrazol-4-yl]benzamide
CID 42874186
4-chloro-N-[3-(2,5-dimethoxyphenyl)-5-ethyl-1H-pyrazol-4-yl]benzamide
CID 42685781
4-amino-N-(5-chloro-2-methoxyphenyl)-5-cyclopropyl-1H-pyrazole-3-carboxamide
CID 62077592

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-(3,4-dimethoxyphenyl)-5-(oxan-4-yl)-1H-pyrazol-4-yl]benzamide?
The IUPAC name of 4-chloro-N-[3-(3,4-dimethoxyphenyl)-5-(oxan-4-yl)-1H-pyrazol-4-yl]benzamide (CID 42874002) is 4-chloro-N-[3-(3,4-dimethoxyphenyl)-5-(oxan-4-yl)-1H-pyrazol-4-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[3-(3,4-dimethoxyphenyl)-5-(oxan-4-yl)-1H-pyrazol-4-yl]benzamide?
The canonical SMILES for 4-chloro-N-[3-(3,4-dimethoxyphenyl)-5-(oxan-4-yl)-1H-pyrazol-4-yl]benzamide is COc1ccc(-c2n[nH]c(C3CCOCC3)c2NC(=O)c2ccc(Cl)cc2)cc1OC.
What is the InChIKey of 4-chloro-N-[3-(3,4-dimethoxyphenyl)-5-(oxan-4-yl)-1H-pyrazol-4-yl]benzamide?
The InChIKey is PRHJXYTXYWKGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O4/c1-29-18-8-5-16(13-19(18)30-2)21-22(20(26-27-21)14-9-11-31-12-10-14)25-23(28)15-3-6-17(24)7-4-15/h3-8,13-14H,9-12H2,1-2H3,(H,25,28)(H,26,27).
What are the key properties of 4-chloro-N-[3-(3,4-dimethoxyphenyl)-5-(oxan-4-yl)-1H-pyrazol-4-yl]benzamide?
4-chloro-N-[3-(3,4-dimethoxyphenyl)-5-(oxan-4-yl)-1H-pyrazol-4-yl]benzamide has a molecular weight of 441.92 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-(3,4-dimethoxyphenyl)-5-(oxan-4-yl)-1H-pyrazol-4-yl]benzamide is sourced from PubChem (CID 42874002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).