methyl 2,4-dimethyl-5-[[3-(1H-pyrazol-5-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate

C18H18N4O3 — CID 46602095

IUPACmethyl 2,4-dimethyl-5-[[3-(1H-pyrazol-5-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)Nc2cccc(-c3ccn[nH]3)c2)c1C
InChIInChI=1S/C18H18N4O3/c1-10-15(18(24)25-3)11(2)20-16(10)17(23)21-13-6-4-5-12(9-13)14-7-8-19-22-14/h4-9,20H,1-3H3,(H,19,22)(H,21,23)
InChIKeyLCIKWIYKMVQLDA-UHFFFAOYSA-N
MW338.37 g/mol
LogP3.06
Rot. Bonds4

About methyl 2,4-dimethyl-5-[[3-(1H-pyrazol-5-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate

methyl 2,4-dimethyl-5-[[3-(1H-pyrazol-5-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate (PubChem CID 46602095) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is methyl 2,4-dimethyl-5-[[3-(1H-pyrazol-5-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,4-dimethyl-5-[[3-(1H-pyrazol-5-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
PubChem CID46602095
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Namemethyl 2,4-dimethyl-5-[[3-(1H-pyrazol-5-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)Nc2cccc(-c3ccn[nH]3)c2)c1C
InChIInChI=1S/C18H18N4O3/c1-10-15(18(24)25-3)11(2)20-16(10)17(23)21-13-6-4-5-12(9-13)14-7-8-19-22-14/h4-9,20H,1-3H3,(H,19,22)(H,21,23)
InChIKeyLCIKWIYKMVQLDA-UHFFFAOYSA-N
XLogP3.06
TPSA99.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2,4-dimethyl-5-[(3-methylsulfonylphenyl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 17463841
methyl 5-[(3,4-dimethoxyphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 25392367
methyl 2,4-dimethyl-5-[(4-pyridin-4-yloxyphenyl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 49415568
methyl 5-[[3-(benzylsulfinylmethyl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 86962176
2-methyl-N-[3-(1H-pyrazol-5-yl)phenyl]pyridine-4-carboxamide
CID 106753513
propan-2-yl 5-[(3-methoxyphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 27167428
methyl 5-[(3-chloro-4-methoxyphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 25393428
methyl 5-(2,3-dihydro-1H-inden-5-ylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 42464803
methyl 5-[(4-acetylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8934063
2-(4-methoxyphenyl)-4-methylsulfonyl-N-[3-(1H-pyrazol-5-yl)phenyl]benzamide
CID 50913867
methyl 2,4-dimethyl-5-[(3-methyl-2-pyridinyl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 18106984
4-methyl-N-[3-(1H-pyrazol-5-yl)phenyl]-1,2-oxazole-5-carboxamide
CID 66335716

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dimethyl-5-[[3-(1H-pyrazol-5-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 2,4-dimethyl-5-[[3-(1H-pyrazol-5-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate (CID 46602095) is methyl 2,4-dimethyl-5-[[3-(1H-pyrazol-5-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2,4-dimethyl-5-[[3-(1H-pyrazol-5-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 2,4-dimethyl-5-[[3-(1H-pyrazol-5-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)Nc2cccc(-c3ccn[nH]3)c2)c1C.
What is the InChIKey of methyl 2,4-dimethyl-5-[[3-(1H-pyrazol-5-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate?
The InChIKey is LCIKWIYKMVQLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-10-15(18(24)25-3)11(2)20-16(10)17(23)21-13-6-4-5-12(9-13)14-7-8-19-22-14/h4-9,20H,1-3H3,(H,19,22)(H,21,23).
What are the key properties of methyl 2,4-dimethyl-5-[[3-(1H-pyrazol-5-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate?
methyl 2,4-dimethyl-5-[[3-(1H-pyrazol-5-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate has a molecular weight of 338.37 g/mol, XLogP of 3.06, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dimethyl-5-[[3-(1H-pyrazol-5-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 46602095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).