methyl 4-[4-(3-imidazol-1-ylpropylcarbamoyl)phenyl]-1-methylpyrazole-3-carboxylate

C19H21N5O3 — CID 122572817

IUPACmethyl 4-[4-(3-imidazol-1-ylpropylcarbamoyl)phenyl]-1-methylpyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C)cc1-c1ccc(C(=O)NCCCn2ccnc2)cc1
InChIInChI=1S/C19H21N5O3/c1-23-12-16(17(22-23)19(26)27-2)14-4-6-15(7-5-14)18(25)21-8-3-10-24-11-9-20-13-24/h4-7,9,11-13H,3,8,10H2,1-2H3,(H,21,25)
InChIKeyDPIMHNHAOUJRQW-UHFFFAOYSA-N
MW367.41 g/mol
LogP1.89
Rot. Bonds7

About methyl 4-[4-(3-imidazol-1-ylpropylcarbamoyl)phenyl]-1-methylpyrazole-3-carboxylate

methyl 4-[4-(3-imidazol-1-ylpropylcarbamoyl)phenyl]-1-methylpyrazole-3-carboxylate (PubChem CID 122572817) has the molecular formula C19H21N5O3 and a molecular weight of 367.41 g/mol. Its IUPAC name is methyl 4-[4-(3-imidazol-1-ylpropylcarbamoyl)phenyl]-1-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-(3-imidazol-1-ylpropylcarbamoyl)phenyl]-1-methylpyrazole-3-carboxylate
PubChem CID122572817
Molecular FormulaC19H21N5O3
Molecular Weight367.41 g/mol
Exact Mass367.16
IUPAC Namemethyl 4-[4-(3-imidazol-1-ylpropylcarbamoyl)phenyl]-1-methylpyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C)cc1-c1ccc(C(=O)NCCCn2ccnc2)cc1
InChIInChI=1S/C19H21N5O3/c1-23-12-16(17(22-23)19(26)27-2)14-4-6-15(7-5-14)18(25)21-8-3-10-24-11-9-20-13-24/h4-7,9,11-13H,3,8,10H2,1-2H3,(H,21,25)
InChIKeyDPIMHNHAOUJRQW-UHFFFAOYSA-N
XLogP1.89
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-imidazol-1-ylpropyl)-4-methoxybenzamide;hydrochloride
CID 6603491
N-(3-imidazol-1-ylpropyl)-1-methylpyridin-1-ium-4-carboxamide
CID 39847983
4-fluoro-N-(3-imidazol-1-ylpropyl)benzamide chloride
CID 53351812
N-(3-imidazol-1-ylpropyl)-4-methoxy-3-phenylbenzamide
CID 49487480
N-(3-imidazol-1-ylpropyl)-2-methyl-1,3-dioxoisoindole-5-carboxamide
CID 2994069
N-(3-imidazol-1-ylpropyl)-4-[(E)-3-methylbut-1-enyl]benzamide
CID 59811383
4-amino-N-(3-imidazol-1-ylpropyl)-3-methoxybenzamide
CID 104782388
4-(imidazol-1-ylmethyl)-N-(3-methoxypropyl)benzamide
CID 43918906
N-(3-imidazol-1-ylpropyl)-4-[methyl(methylsulfonyl)amino]benzamide
CID 6493669
N-(3-imidazol-1-ylpropyl)-4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 51328577
N-(3-imidazol-1-ylpropyl)-3-iodo-4-methylbenzamide
CID 118203012
4-amino-N-(3-imidazol-1-ylpropyl)-3-methylbenzamide
CID 28993545

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(3-imidazol-1-ylpropylcarbamoyl)phenyl]-1-methylpyrazole-3-carboxylate?
The IUPAC name of methyl 4-[4-(3-imidazol-1-ylpropylcarbamoyl)phenyl]-1-methylpyrazole-3-carboxylate (CID 122572817) is methyl 4-[4-(3-imidazol-1-ylpropylcarbamoyl)phenyl]-1-methylpyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-[4-(3-imidazol-1-ylpropylcarbamoyl)phenyl]-1-methylpyrazole-3-carboxylate?
The canonical SMILES for methyl 4-[4-(3-imidazol-1-ylpropylcarbamoyl)phenyl]-1-methylpyrazole-3-carboxylate is COC(=O)c1nn(C)cc1-c1ccc(C(=O)NCCCn2ccnc2)cc1.
What is the InChIKey of methyl 4-[4-(3-imidazol-1-ylpropylcarbamoyl)phenyl]-1-methylpyrazole-3-carboxylate?
The InChIKey is DPIMHNHAOUJRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3/c1-23-12-16(17(22-23)19(26)27-2)14-4-6-15(7-5-14)18(25)21-8-3-10-24-11-9-20-13-24/h4-7,9,11-13H,3,8,10H2,1-2H3,(H,21,25).
What are the key properties of methyl 4-[4-(3-imidazol-1-ylpropylcarbamoyl)phenyl]-1-methylpyrazole-3-carboxylate?
methyl 4-[4-(3-imidazol-1-ylpropylcarbamoyl)phenyl]-1-methylpyrazole-3-carboxylate has a molecular weight of 367.41 g/mol, XLogP of 1.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(3-imidazol-1-ylpropylcarbamoyl)phenyl]-1-methylpyrazole-3-carboxylate is sourced from PubChem (CID 122572817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).