4-[[3-[(4-chloro-2-methylphenoxy)methyl]benzoyl]amino]-N,1-dimethylpyrazole-3-carboxamide

C21H21ClN4O3 — CID 19409020

IUPAC4-[[3-[(4-chloro-2-methylphenoxy)methyl]benzoyl]amino]-N,1-dimethylpyrazole-3-carboxamide
SMILESCNC(=O)c1nn(C)cc1NC(=O)c1cccc(COc2ccc(Cl)cc2C)c1
InChIInChI=1S/C21H21ClN4O3/c1-13-9-16(22)7-8-18(13)29-12-14-5-4-6-15(10-14)20(27)24-17-11-26(3)25-19(17)21(28)23-2/h4-11H,12H2,1-3H3,(H,23,28)(H,24,27)
InChIKeyNWFLWWBOFPJZCK-UHFFFAOYSA-N
MW412.88 g/mol
LogP3.57
Rot. Bonds6

About 4-[[3-[(4-chloro-2-methylphenoxy)methyl]benzoyl]amino]-N,1-dimethylpyrazole-3-carboxamide

4-[[3-[(4-chloro-2-methylphenoxy)methyl]benzoyl]amino]-N,1-dimethylpyrazole-3-carboxamide (PubChem CID 19409020) has the molecular formula C21H21ClN4O3 and a molecular weight of 412.88 g/mol. Its IUPAC name is 4-[[3-[(4-chloro-2-methylphenoxy)methyl]benzoyl]amino]-N,1-dimethylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-[[3-[(4-chloro-2-methylphenoxy)methyl]benzoyl]amino]-N,1-dimethylpyrazole-3-carboxamide
PubChem CID19409020
Molecular FormulaC21H21ClN4O3
Molecular Weight412.88 g/mol
Exact Mass412.13
IUPAC Name4-[[3-[(4-chloro-2-methylphenoxy)methyl]benzoyl]amino]-N,1-dimethylpyrazole-3-carboxamide
SMILESCNC(=O)c1nn(C)cc1NC(=O)c1cccc(COc2ccc(Cl)cc2C)c1
InChIInChI=1S/C21H21ClN4O3/c1-13-9-16(22)7-8-18(13)29-12-14-5-4-6-15(10-14)20(27)24-17-11-26(3)25-19(17)21(28)23-2/h4-11H,12H2,1-3H3,(H,23,28)(H,24,27)
InChIKeyNWFLWWBOFPJZCK-UHFFFAOYSA-N
XLogP3.57
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[3-[(2,5-dimethylphenoxy)methyl]benzoyl]amino]-N,1-dimethylpyrazole-3-carboxamide
CID 19410615
N,1-dimethyl-4-[[3-[(2,4,6-trichlorophenoxy)methyl]benzoyl]amino]pyrazole-3-carboxamide
CID 19408995
4-[[3-[(4-bromophenoxy)methyl]benzoyl]amino]-N,1-dimethylpyrazole-3-carboxamide
CID 19408944
3-[(4-chloro-2-methylphenoxy)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzamide
CID 19393502
3-[(4-chloro-2-methylphenoxy)methyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzamide
CID 19288491
4-[[4-[(4-chlorophenoxy)methyl]benzoyl]amino]-N,1-dimethylpyrazole-3-carboxamide
CID 19410621
3-[(4-chloro-2-methylphenoxy)methyl]-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19338003
3-[(4-chloro-2-methylphenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]benzamide
CID 19338287
4-[[3-[(2,3-dichlorophenoxy)methyl]benzoyl]amino]-N-(furan-2-ylmethyl)-1-methylpyrazole-3-carboxamide
CID 19400530
3-[(4-chloro-2-methylphenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]benzamide
CID 19395606
N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-[(4-chloro-2-methylphenoxy)methyl]benzamide
CID 19332939
3-[(4-chloro-2-methylphenoxy)methyl]-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]benzamide
CID 19336496

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(4-chloro-2-methylphenoxy)methyl]benzoyl]amino]-N,1-dimethylpyrazole-3-carboxamide?
The IUPAC name of 4-[[3-[(4-chloro-2-methylphenoxy)methyl]benzoyl]amino]-N,1-dimethylpyrazole-3-carboxamide (CID 19409020) is 4-[[3-[(4-chloro-2-methylphenoxy)methyl]benzoyl]amino]-N,1-dimethylpyrazole-3-carboxamide.
What is the SMILES notation for 4-[[3-[(4-chloro-2-methylphenoxy)methyl]benzoyl]amino]-N,1-dimethylpyrazole-3-carboxamide?
The canonical SMILES for 4-[[3-[(4-chloro-2-methylphenoxy)methyl]benzoyl]amino]-N,1-dimethylpyrazole-3-carboxamide is CNC(=O)c1nn(C)cc1NC(=O)c1cccc(COc2ccc(Cl)cc2C)c1.
What is the InChIKey of 4-[[3-[(4-chloro-2-methylphenoxy)methyl]benzoyl]amino]-N,1-dimethylpyrazole-3-carboxamide?
The InChIKey is NWFLWWBOFPJZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O3/c1-13-9-16(22)7-8-18(13)29-12-14-5-4-6-15(10-14)20(27)24-17-11-26(3)25-19(17)21(28)23-2/h4-11H,12H2,1-3H3,(H,23,28)(H,24,27).
What are the key properties of 4-[[3-[(4-chloro-2-methylphenoxy)methyl]benzoyl]amino]-N,1-dimethylpyrazole-3-carboxamide?
4-[[3-[(4-chloro-2-methylphenoxy)methyl]benzoyl]amino]-N,1-dimethylpyrazole-3-carboxamide has a molecular weight of 412.88 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(4-chloro-2-methylphenoxy)methyl]benzoyl]amino]-N,1-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 19409020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).