[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-2-methylcyclopentyl]-(1H-pyrazol-5-yl)carbamic acid

C24H26ClN3O3 — CID 91325358

IUPAC[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-2-methylcyclopentyl]-(1H-pyrazol-5-yl)carbamic acid
SMILESCC1CCCC1(Cc1cc(Cl)ccc1OCc1ccccc1)N(C(=O)O)c1ccn[nH]1
InChIInChI=1S/C24H26ClN3O3/c1-17-6-5-12-24(17,28(23(29)30)22-11-13-26-27-22)15-19-14-20(25)9-10-21(19)31-16-18-7-3-2-4-8-18/h2-4,7-11,13-14,17H,5-6,12,15-16H2,1H3,(H,26,27)(H,29,30)
InChIKeyGKHINJWOYCYSOM-UHFFFAOYSA-N
MW439.94 g/mol
LogP5.93
Rot. Bonds7

About [1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-2-methylcyclopentyl]-(1H-pyrazol-5-yl)carbamic acid

[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-2-methylcyclopentyl]-(1H-pyrazol-5-yl)carbamic acid (PubChem CID 91325358) has the molecular formula C24H26ClN3O3 and a molecular weight of 439.94 g/mol. Its IUPAC name is [1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-2-methylcyclopentyl]-(1H-pyrazol-5-yl)carbamic acid.

Molecular Properties

Compound Name[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-2-methylcyclopentyl]-(1H-pyrazol-5-yl)carbamic acid
PubChem CID91325358
Molecular FormulaC24H26ClN3O3
Molecular Weight439.94 g/mol
Exact Mass439.17
IUPAC Name[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-2-methylcyclopentyl]-(1H-pyrazol-5-yl)carbamic acid
SMILESCC1CCCC1(Cc1cc(Cl)ccc1OCc1ccccc1)N(C(=O)O)c1ccn[nH]1
InChIInChI=1S/C24H26ClN3O3/c1-17-6-5-12-24(17,28(23(29)30)22-11-13-26-27-22)15-19-14-20(25)9-10-21(19)31-16-18-7-3-2-4-8-18/h2-4,7-11,13-14,17H,5-6,12,15-16H2,1H3,(H,26,27)(H,29,30)
InChIKeyGKHINJWOYCYSOM-UHFFFAOYSA-N
XLogP5.93
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.94
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-2-methylcyclopentyl]-(1H-pyrazol-5-yl)carbamic acid?
The IUPAC name of [1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-2-methylcyclopentyl]-(1H-pyrazol-5-yl)carbamic acid (CID 91325358) is [1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-2-methylcyclopentyl]-(1H-pyrazol-5-yl)carbamic acid.
What is the SMILES notation for [1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-2-methylcyclopentyl]-(1H-pyrazol-5-yl)carbamic acid?
The canonical SMILES for [1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-2-methylcyclopentyl]-(1H-pyrazol-5-yl)carbamic acid is CC1CCCC1(Cc1cc(Cl)ccc1OCc1ccccc1)N(C(=O)O)c1ccn[nH]1.
What is the InChIKey of [1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-2-methylcyclopentyl]-(1H-pyrazol-5-yl)carbamic acid?
The InChIKey is GKHINJWOYCYSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O3/c1-17-6-5-12-24(17,28(23(29)30)22-11-13-26-27-22)15-19-14-20(25)9-10-21(19)31-16-18-7-3-2-4-8-18/h2-4,7-11,13-14,17H,5-6,12,15-16H2,1H3,(H,26,27)(H,29,30).
What are the key properties of [1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-2-methylcyclopentyl]-(1H-pyrazol-5-yl)carbamic acid?
[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-2-methylcyclopentyl]-(1H-pyrazol-5-yl)carbamic acid has a molecular weight of 439.94 g/mol, XLogP of 5.93, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-2-methylcyclopentyl]-(1H-pyrazol-5-yl)carbamic acid is sourced from PubChem (CID 91325358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).