3-[4-[(3-methylphenyl)carbamoylamino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide

C27H27N5O5 — CID 70702008

IUPAC3-[4-[(3-methylphenyl)carbamoylamino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide
SMILESCOc1cc(NC(=O)c2cccc(-n3cc(NC(=O)Nc4cccc(C)c4)cn3)c2)cc(OC)c1OC
InChIInChI=1S/C27H27N5O5/c1-17-7-5-9-19(11-17)30-27(34)31-21-15-28-32(16-21)22-10-6-8-18(12-22)26(33)29-20-13-23(35-2)25(37-4)24(14-20)36-3/h5-16H,1-4H3,(H,29,33)(H2,30,31,34)
InChIKeyMTFAYLZZDJGFGV-UHFFFAOYSA-N
MW501.54 g/mol
LogP5.10
Rot. Bonds8

About 3-[4-[(3-methylphenyl)carbamoylamino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide

3-[4-[(3-methylphenyl)carbamoylamino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide (PubChem CID 70702008) has the molecular formula C27H27N5O5 and a molecular weight of 501.54 g/mol. Its IUPAC name is 3-[4-[(3-methylphenyl)carbamoylamino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide.

Molecular Properties

Compound Name3-[4-[(3-methylphenyl)carbamoylamino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide
PubChem CID70702008
Molecular FormulaC27H27N5O5
Molecular Weight501.54 g/mol
Exact Mass501.20
IUPAC Name3-[4-[(3-methylphenyl)carbamoylamino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide
SMILESCOc1cc(NC(=O)c2cccc(-n3cc(NC(=O)Nc4cccc(C)c4)cn3)c2)cc(OC)c1OC
InChIInChI=1S/C27H27N5O5/c1-17-7-5-9-19(11-17)30-27(34)31-21-15-28-32(16-21)22-10-6-8-18(12-22)26(33)29-20-13-23(35-2)25(37-4)24(14-20)36-3/h5-16H,1-4H3,(H,29,33)(H2,30,31,34)
InChIKeyMTFAYLZZDJGFGV-UHFFFAOYSA-N
XLogP5.10
TPSA115.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.54
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-{5-[(2-Fluorophenyl)amino]-1h-Indazol-1-Yl}-N-(3,4,5-Trimethoxyphenyl)benzamide
CID 25174103
3-{4-[(Phenylcarbamoyl)amino]-1h-Pyrazol-1-Yl}-N-(3,4,5-Trimethoxyphenyl)benzamide
CID 49867175
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-(3,4,5-trimethoxyphenyl)benzamide
CID 164612352
Aminopyrazole inhibitor, 3528
CID 70702007
Aminopyrazole inhibitor, 3583
CID 70702009
Ethyl 5-amino-1-{4-[(3,4,5-trimethoxyphenyl)carbamoyl]phenyl}-1H-pyrazole-4-carboxylate
CID 16033202
3-acetamido-N-[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]benzamide
CID 44525950
3-(5-anilinoindazol-1-yl)-N-(3,4,5-trimethoxyphenyl)benzamide
CID 71602669
3-[5-(2-methylanilino)indazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide
CID 71602720
(Z)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-(3,4,5-trimethoxyanilino)prop-2-en-1-one
CID 127049538
(Z)-1-(1,3-diphenylpyrazol-4-yl)-3-(3,4,5-trimethoxyanilino)prop-2-en-1-one
CID 127050477
(Z)-1-[1-phenyl-3-(3,4,5-trimethoxyphenyl)pyrazol-4-yl]-3-(3,4,5-trimethoxyanilino)prop-2-en-1-one
CID 127051967

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-methylphenyl)carbamoylamino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide?
The IUPAC name of 3-[4-[(3-methylphenyl)carbamoylamino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide (CID 70702008) is 3-[4-[(3-methylphenyl)carbamoylamino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide.
What is the SMILES notation for 3-[4-[(3-methylphenyl)carbamoylamino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide?
The canonical SMILES for 3-[4-[(3-methylphenyl)carbamoylamino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide is COc1cc(NC(=O)c2cccc(-n3cc(NC(=O)Nc4cccc(C)c4)cn3)c2)cc(OC)c1OC.
What is the InChIKey of 3-[4-[(3-methylphenyl)carbamoylamino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide?
The InChIKey is MTFAYLZZDJGFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O5/c1-17-7-5-9-19(11-17)30-27(34)31-21-15-28-32(16-21)22-10-6-8-18(12-22)26(33)29-20-13-23(35-2)25(37-4)24(14-20)36-3/h5-16H,1-4H3,(H,29,33)(H2,30,31,34).
What are the key properties of 3-[4-[(3-methylphenyl)carbamoylamino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide?
3-[4-[(3-methylphenyl)carbamoylamino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide has a molecular weight of 501.54 g/mol, XLogP of 5.10, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-methylphenyl)carbamoylamino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide is sourced from PubChem (CID 70702008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).