methyl 4-[3-[1-(1,3,5-trimethylpyrazol-4-yl)ethylcarbamoyl]phenyl]-1H-pyrrole-2-carboxylate

C21H24N4O3 — CID 122562398

IUPACmethyl 4-[3-[1-(1,3,5-trimethylpyrazol-4-yl)ethylcarbamoyl]phenyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(-c2cccc(C(=O)NC(C)c3c(C)nn(C)c3C)c2)c[nH]1
InChIInChI=1S/C21H24N4O3/c1-12(19-13(2)24-25(4)14(19)3)23-20(26)16-8-6-7-15(9-16)17-10-18(22-11-17)21(27)28-5/h6-12,22H,1-5H3,(H,23,26)
InChIKeyWEXSZUSKBKVMDV-UHFFFAOYSA-N
MW380.45 g/mol
LogP3.31
Rot. Bonds5

About methyl 4-[3-[1-(1,3,5-trimethylpyrazol-4-yl)ethylcarbamoyl]phenyl]-1H-pyrrole-2-carboxylate

methyl 4-[3-[1-(1,3,5-trimethylpyrazol-4-yl)ethylcarbamoyl]phenyl]-1H-pyrrole-2-carboxylate (PubChem CID 122562398) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is methyl 4-[3-[1-(1,3,5-trimethylpyrazol-4-yl)ethylcarbamoyl]phenyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-[1-(1,3,5-trimethylpyrazol-4-yl)ethylcarbamoyl]phenyl]-1H-pyrrole-2-carboxylate
PubChem CID122562398
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Namemethyl 4-[3-[1-(1,3,5-trimethylpyrazol-4-yl)ethylcarbamoyl]phenyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(-c2cccc(C(=O)NC(C)c3c(C)nn(C)c3C)c2)c[nH]1
InChIInChI=1S/C21H24N4O3/c1-12(19-13(2)24-25(4)14(19)3)23-20(26)16-8-6-7-15(9-16)17-10-18(22-11-17)21(27)28-5/h6-12,22H,1-5H3,(H,23,26)
InChIKeyWEXSZUSKBKVMDV-UHFFFAOYSA-N
XLogP3.31
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-methoxyphenyl)-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]benzamide
CID 91776202
3,5-dibromo-4-hydroxy-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]benzamide
CID 154751403
N-[(1S)-1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-3-[4-(methylamino)phenyl]benzamide
CID 125174941
4-oxo-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 51126922
2-(3-methoxyphenyl)-N-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide
CID 95588667
1-(1-phenylethyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
CID 60595650
methyl 4-(3-methylsulfonylphenyl)-1H-pyrrole-2-carboxylate
CID 176548343
5-ethyl-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]-1H-pyrrole-2-carboxamide
CID 91788462
2-(3-fluorophenyl)-N-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide
CID 95588665
1-[2-(3-methoxyphenoxy)ethyl]-3-[(1R)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
CID 95032730
3-(tetrazol-1-yl)-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]thiophene-2-carboxamide
CID 75370933
1-[(2R)-1-(3-methylphenoxy)propan-2-yl]-3-[(1R)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
CID 95733895

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[1-(1,3,5-trimethylpyrazol-4-yl)ethylcarbamoyl]phenyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[3-[1-(1,3,5-trimethylpyrazol-4-yl)ethylcarbamoyl]phenyl]-1H-pyrrole-2-carboxylate (CID 122562398) is methyl 4-[3-[1-(1,3,5-trimethylpyrazol-4-yl)ethylcarbamoyl]phenyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[3-[1-(1,3,5-trimethylpyrazol-4-yl)ethylcarbamoyl]phenyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[3-[1-(1,3,5-trimethylpyrazol-4-yl)ethylcarbamoyl]phenyl]-1H-pyrrole-2-carboxylate is COC(=O)c1cc(-c2cccc(C(=O)NC(C)c3c(C)nn(C)c3C)c2)c[nH]1.
What is the InChIKey of methyl 4-[3-[1-(1,3,5-trimethylpyrazol-4-yl)ethylcarbamoyl]phenyl]-1H-pyrrole-2-carboxylate?
The InChIKey is WEXSZUSKBKVMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-12(19-13(2)24-25(4)14(19)3)23-20(26)16-8-6-7-15(9-16)17-10-18(22-11-17)21(27)28-5/h6-12,22H,1-5H3,(H,23,26).
What are the key properties of methyl 4-[3-[1-(1,3,5-trimethylpyrazol-4-yl)ethylcarbamoyl]phenyl]-1H-pyrrole-2-carboxylate?
methyl 4-[3-[1-(1,3,5-trimethylpyrazol-4-yl)ethylcarbamoyl]phenyl]-1H-pyrrole-2-carboxylate has a molecular weight of 380.45 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[1-(1,3,5-trimethylpyrazol-4-yl)ethylcarbamoyl]phenyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 122562398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).