4-[[3-[(2,4-dimethylphenoxy)methyl]benzoyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide

C27H30N6O3 — CID 19339733

IUPAC4-[[3-[(2,4-dimethylphenoxy)methyl]benzoyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide
SMILESCCn1ncc(NC(=O)c2cccc(COc3ccc(C)cc3C)c2)c1C(=O)Nc1cnn(C)c1C
InChIInChI=1S/C27H30N6O3/c1-6-33-25(27(35)30-22-14-28-32(5)19(22)4)23(15-29-33)31-26(34)21-9-7-8-20(13-21)16-36-24-11-10-17(2)12-18(24)3/h7-15H,6,16H2,1-5H3,(H,30,35)(H,31,34)
InChIKeyVNKSISIABUVQMP-UHFFFAOYSA-N
MW486.58 g/mol
LogP4.65
Rot. Bonds8

About 4-[[3-[(2,4-dimethylphenoxy)methyl]benzoyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide

4-[[3-[(2,4-dimethylphenoxy)methyl]benzoyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide (PubChem CID 19339733) has the molecular formula C27H30N6O3 and a molecular weight of 486.58 g/mol. Its IUPAC name is 4-[[3-[(2,4-dimethylphenoxy)methyl]benzoyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-[[3-[(2,4-dimethylphenoxy)methyl]benzoyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide
PubChem CID19339733
Molecular FormulaC27H30N6O3
Molecular Weight486.58 g/mol
Exact Mass486.24
IUPAC Name4-[[3-[(2,4-dimethylphenoxy)methyl]benzoyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide
SMILESCCn1ncc(NC(=O)c2cccc(COc3ccc(C)cc3C)c2)c1C(=O)Nc1cnn(C)c1C
InChIInChI=1S/C27H30N6O3/c1-6-33-25(27(35)30-22-14-28-32(5)19(22)4)23(15-29-33)31-26(34)21-9-7-8-20(13-21)16-36-24-11-10-17(2)12-18(24)3/h7-15H,6,16H2,1-5H3,(H,30,35)(H,31,34)
InChIKeyVNKSISIABUVQMP-UHFFFAOYSA-N
XLogP4.65
TPSA103.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,5-dimethylpyrazol-4-yl)-1-ethyl-4-[[3-(2,2,2-trifluoroethoxymethyl)benzoyl]amino]pyrazole-5-carboxamide
CID 19339113
N-(1,5-dimethylpyrazol-4-yl)-1-ethyl-4-[(3-methoxybenzoyl)amino]pyrazole-5-carboxamide
CID 19339079
4-[(3-cyanobenzoyl)amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide
CID 19339750
N-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[(3-methylbenzoyl)amino]pyrazole-5-carboxamide
CID 19411137
4-[(2,4-dimethylphenoxy)methyl]-N-(1-ethyl-5-methylpyrazol-4-yl)thiophene-2-carboxamide
CID 19483664
1-methyl-4-[[3-[(4-methyl-2-nitrophenoxy)methyl]benzoyl]amino]-N-propylpyrazole-5-carboxamide
CID 19396344
1-ethyl-4-[[3-[(2-methoxyphenoxy)methyl]benzoyl]amino]-N,N-dimethylpyrazole-5-carboxamide
CID 19339871
propan-2-yl 4-[[3-[(2,4-dimethylphenoxy)methyl]benzoyl]amino]-1-ethylpyrazole-3-carboxylate
CID 19404509
3-[(2,4-dimethylphenoxy)methyl]-N-[(2-methylpyrazol-3-yl)methyl]benzamide
CID 19292623
3-[(2,4-dimethylphenoxy)methyl]-N-[1-(methoxymethyl)pyrazol-4-yl]benzamide
CID 19411053
4-[(4-chloro-1-ethylpyrazole-5-carbonyl)amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide
CID 19477417
N-[2-(4-bromopyrazol-1-yl)ethyl]-3-[(2,4-dimethylphenoxy)methyl]benzamide
CID 19282912

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(2,4-dimethylphenoxy)methyl]benzoyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide?
The IUPAC name of 4-[[3-[(2,4-dimethylphenoxy)methyl]benzoyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide (CID 19339733) is 4-[[3-[(2,4-dimethylphenoxy)methyl]benzoyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide.
What is the SMILES notation for 4-[[3-[(2,4-dimethylphenoxy)methyl]benzoyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide?
The canonical SMILES for 4-[[3-[(2,4-dimethylphenoxy)methyl]benzoyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide is CCn1ncc(NC(=O)c2cccc(COc3ccc(C)cc3C)c2)c1C(=O)Nc1cnn(C)c1C.
What is the InChIKey of 4-[[3-[(2,4-dimethylphenoxy)methyl]benzoyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide?
The InChIKey is VNKSISIABUVQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O3/c1-6-33-25(27(35)30-22-14-28-32(5)19(22)4)23(15-29-33)31-26(34)21-9-7-8-20(13-21)16-36-24-11-10-17(2)12-18(24)3/h7-15H,6,16H2,1-5H3,(H,30,35)(H,31,34).
What are the key properties of 4-[[3-[(2,4-dimethylphenoxy)methyl]benzoyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide?
4-[[3-[(2,4-dimethylphenoxy)methyl]benzoyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide has a molecular weight of 486.58 g/mol, XLogP of 4.65, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(2,4-dimethylphenoxy)methyl]benzoyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide is sourced from PubChem (CID 19339733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).