(2-methylpyrazol-3-yl) 2-[cyclopropylmethyl-(2-phenylimidazol-1-yl)carbamoyl]-3,4-dioctylbenzoate

C41H55N5O3 — CID 175287786

IUPAC(2-methylpyrazol-3-yl) 2-[cyclopropylmethyl-(2-phenylimidazol-1-yl)carbamoyl]-3,4-dioctylbenzoate
SMILESCCCCCCCCc1ccc(C(=O)Oc2ccnn2C)c(C(=O)N(CC2CC2)n2ccnc2-c2ccccc2)c1CCCCCCCC
InChIInChI=1S/C41H55N5O3/c1-4-6-8-10-12-15-19-33-25-26-36(41(48)49-37-27-28-43-44(37)3)38(35(33)22-18-13-11-9-7-5-2)40(47)46(31-32-23-24-32)45-30-29-42-39(45)34-20-16-14-17-21-34/h14,16-17,20-21,25-30,32H,4-13,15,18-19,22-24,31H2,1-3H3
InChIKeyRYMRWUJKTPTMHT-UHFFFAOYSA-N
MW665.92 g/mol
LogP9.50
Rot. Bonds21

About (2-methylpyrazol-3-yl) 2-[cyclopropylmethyl-(2-phenylimidazol-1-yl)carbamoyl]-3,4-dioctylbenzoate

(2-methylpyrazol-3-yl) 2-[cyclopropylmethyl-(2-phenylimidazol-1-yl)carbamoyl]-3,4-dioctylbenzoate (PubChem CID 175287786) has the molecular formula C41H55N5O3 and a molecular weight of 665.92 g/mol. Its IUPAC name is (2-methylpyrazol-3-yl) 2-[cyclopropylmethyl-(2-phenylimidazol-1-yl)carbamoyl]-3,4-dioctylbenzoate.

Molecular Properties

Compound Name(2-methylpyrazol-3-yl) 2-[cyclopropylmethyl-(2-phenylimidazol-1-yl)carbamoyl]-3,4-dioctylbenzoate
PubChem CID175287786
Molecular FormulaC41H55N5O3
Molecular Weight665.92 g/mol
Exact Mass665.43
IUPAC Name(2-methylpyrazol-3-yl) 2-[cyclopropylmethyl-(2-phenylimidazol-1-yl)carbamoyl]-3,4-dioctylbenzoate
SMILESCCCCCCCCc1ccc(C(=O)Oc2ccnn2C)c(C(=O)N(CC2CC2)n2ccnc2-c2ccccc2)c1CCCCCCCC
InChIInChI=1S/C41H55N5O3/c1-4-6-8-10-12-15-19-33-25-26-36(41(48)49-37-27-28-43-44(37)3)38(35(33)22-18-13-11-9-7-5-2)40(47)46(31-32-23-24-32)45-30-29-42-39(45)34-20-16-14-17-21-34/h14,16-17,20-21,25-30,32H,4-13,15,18-19,22-24,31H2,1-3H3
InChIKeyRYMRWUJKTPTMHT-UHFFFAOYSA-N
XLogP9.50
TPSA82.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.92
LogP ≤ 59.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-O-ethyl 2-O-(2-methylpyrazol-3-yl) 3,4-dioctylbenzene-1,2-dicarboxylate
CID 174689044
diphenyl 3,4-dioctylbenzene-1,2-dicarboxylate
CID 70005633
3,4-dioctylphthalic acid;furan
CID 174919574
3-nonyl-4-octylphthalic acid
CID 54095595
bis(3,4-dibutylphthalic acid);3,4-di(nonyl)phthalic acid
CID 87150790
didecyl benzene-1,2-dicarboxylate;3,4-didecylphthalic acid
CID 161379743
bis(1-methyl-2-phenylimidazole);pentane
CID 134304641
2-(2-methylimidazol-1-yl)-1-(2-undecylphenyl)ethanone
CID 86036912
4-propyl-3-undecylphthalic acid
CID 69473575
3,4-dioctylphthalic acid;2-methylpropan-2-ol
CID 175089754
diethyl 5-hexyl-2,3-diphenylbenzene-1,4-dicarboxylate
CID 21217000
3,4-dioctylphthalic acid;2-methylquinoline
CID 174789730

Frequently Asked Questions

What is the IUPAC name of (2-methylpyrazol-3-yl) 2-[cyclopropylmethyl-(2-phenylimidazol-1-yl)carbamoyl]-3,4-dioctylbenzoate?
The IUPAC name of (2-methylpyrazol-3-yl) 2-[cyclopropylmethyl-(2-phenylimidazol-1-yl)carbamoyl]-3,4-dioctylbenzoate (CID 175287786) is (2-methylpyrazol-3-yl) 2-[cyclopropylmethyl-(2-phenylimidazol-1-yl)carbamoyl]-3,4-dioctylbenzoate.
What is the SMILES notation for (2-methylpyrazol-3-yl) 2-[cyclopropylmethyl-(2-phenylimidazol-1-yl)carbamoyl]-3,4-dioctylbenzoate?
The canonical SMILES for (2-methylpyrazol-3-yl) 2-[cyclopropylmethyl-(2-phenylimidazol-1-yl)carbamoyl]-3,4-dioctylbenzoate is CCCCCCCCc1ccc(C(=O)Oc2ccnn2C)c(C(=O)N(CC2CC2)n2ccnc2-c2ccccc2)c1CCCCCCCC.
What is the InChIKey of (2-methylpyrazol-3-yl) 2-[cyclopropylmethyl-(2-phenylimidazol-1-yl)carbamoyl]-3,4-dioctylbenzoate?
The InChIKey is RYMRWUJKTPTMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H55N5O3/c1-4-6-8-10-12-15-19-33-25-26-36(41(48)49-37-27-28-43-44(37)3)38(35(33)22-18-13-11-9-7-5-2)40(47)46(31-32-23-24-32)45-30-29-42-39(45)34-20-16-14-17-21-34/h14,16-17,20-21,25-30,32H,4-13,15,18-19,22-24,31H2,1-3H3.
What are the key properties of (2-methylpyrazol-3-yl) 2-[cyclopropylmethyl-(2-phenylimidazol-1-yl)carbamoyl]-3,4-dioctylbenzoate?
(2-methylpyrazol-3-yl) 2-[cyclopropylmethyl-(2-phenylimidazol-1-yl)carbamoyl]-3,4-dioctylbenzoate has a molecular weight of 665.92 g/mol, XLogP of 9.50, 21 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylpyrazol-3-yl) 2-[cyclopropylmethyl-(2-phenylimidazol-1-yl)carbamoyl]-3,4-dioctylbenzoate is sourced from PubChem (CID 175287786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).