[5-methyl-2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazol-3-yl] N-cyclohexylcarbamate

C25H36N4O3 — CID 67416121

IUPAC[5-methyl-2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazol-3-yl] N-cyclohexylcarbamate
SMILESCc1cc(OC(=O)NC2CCCCC2)n(-c2ccc(OCCCN3CCC[C@H]3C)cc2)n1
InChIInChI=1S/C25H36N4O3/c1-19-18-24(32-25(30)26-21-9-4-3-5-10-21)29(27-19)22-11-13-23(14-12-22)31-17-7-16-28-15-6-8-20(28)2/h11-14,18,20-21H,3-10,15-17H2,1-2H3,(H,26,30)/t20-/m1/s1
InChIKeyHJDNTDNVUDDIOE-HXUWFJFHSA-N
MW440.59 g/mol
LogP4.86
Rot. Bonds8

About [5-methyl-2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazol-3-yl] N-cyclohexylcarbamate

[5-methyl-2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazol-3-yl] N-cyclohexylcarbamate (PubChem CID 67416121) has the molecular formula C25H36N4O3 and a molecular weight of 440.59 g/mol. Its IUPAC name is [5-methyl-2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazol-3-yl] N-cyclohexylcarbamate.

Molecular Properties

Compound Name[5-methyl-2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazol-3-yl] N-cyclohexylcarbamate
PubChem CID67416121
Molecular FormulaC25H36N4O3
Molecular Weight440.59 g/mol
Exact Mass440.28
IUPAC Name[5-methyl-2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazol-3-yl] N-cyclohexylcarbamate
SMILESCc1cc(OC(=O)NC2CCCCC2)n(-c2ccc(OCCCN3CCC[C@H]3C)cc2)n1
InChIInChI=1S/C25H36N4O3/c1-19-18-24(32-25(30)26-21-9-4-3-5-10-21)29(27-19)22-11-13-23(14-12-22)31-17-7-16-28-15-6-8-20(28)2/h11-14,18,20-21H,3-10,15-17H2,1-2H3,(H,26,30)/t20-/m1/s1
InChIKeyHJDNTDNVUDDIOE-HXUWFJFHSA-N
XLogP4.86
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexyl-5-methyl-2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazole-3-carboxamide
CID 24783028
[5-methyl-2-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]pyrazol-3-yl] N-cyclohexylcarbamate
CID 67415717
2-methyl-1-[3-(4-methylphenoxy)propyl]piperidine
CID 11948033
2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-6-phenylpyridazin-3-one
CID 67010937
(4-fluorophenyl) 3-methyl-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrazole-4-carboxylate
CID 174603905
1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazole-4-carboxylic acid;hydrochloride
CID 66933342
4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]aniline
CID 57457557
(5S)-5-[(cyclopentylamino)methyl]-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrrolidin-2-one
CID 16663172
[1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazol-4-yl]-piperidin-1-ylmethanone
CID 58186900
[4-[3-(2-methylpiperidin-1-yl)propoxy]phenyl]methanamine
CID 43253349
3-methyl-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-[1]benzothiolo[2,3-d]pyrazole
CID 24782527
1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperidin-2-one
CID 124565502

Frequently Asked Questions

What is the IUPAC name of [5-methyl-2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazol-3-yl] N-cyclohexylcarbamate?
The IUPAC name of [5-methyl-2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazol-3-yl] N-cyclohexylcarbamate (CID 67416121) is [5-methyl-2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazol-3-yl] N-cyclohexylcarbamate.
What is the SMILES notation for [5-methyl-2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazol-3-yl] N-cyclohexylcarbamate?
The canonical SMILES for [5-methyl-2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazol-3-yl] N-cyclohexylcarbamate is Cc1cc(OC(=O)NC2CCCCC2)n(-c2ccc(OCCCN3CCC[C@H]3C)cc2)n1.
What is the InChIKey of [5-methyl-2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazol-3-yl] N-cyclohexylcarbamate?
The InChIKey is HJDNTDNVUDDIOE-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H36N4O3/c1-19-18-24(32-25(30)26-21-9-4-3-5-10-21)29(27-19)22-11-13-23(14-12-22)31-17-7-16-28-15-6-8-20(28)2/h11-14,18,20-21H,3-10,15-17H2,1-2H3,(H,26,30)/t20-/m1/s1.
What are the key properties of [5-methyl-2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazol-3-yl] N-cyclohexylcarbamate?
[5-methyl-2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazol-3-yl] N-cyclohexylcarbamate has a molecular weight of 440.59 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazol-3-yl] N-cyclohexylcarbamate is sourced from PubChem (CID 67416121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).