[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-propan-2-ylcarbamic acid

C22H24ClN3O3 — CID 68909012

IUPAC[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-propan-2-ylcarbamic acid
SMILESCc1cc(N(C(=O)O)C(C)C)nn1Cc1cc(Cl)ccc1OCc1ccccc1
InChIInChI=1S/C22H24ClN3O3/c1-15(2)26(22(27)28)21-11-16(3)25(24-21)13-18-12-19(23)9-10-20(18)29-14-17-7-5-4-6-8-17/h4-12,15H,13-14H2,1-3H3,(H,27,28)
InChIKeyGYNUBABWKPRVMD-UHFFFAOYSA-N
MW413.91 g/mol
LogP5.37
Rot. Bonds7

About [1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-propan-2-ylcarbamic acid

[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-propan-2-ylcarbamic acid (PubChem CID 68909012) has the molecular formula C22H24ClN3O3 and a molecular weight of 413.91 g/mol. Its IUPAC name is [1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-propan-2-ylcarbamic acid.

Molecular Properties

Compound Name[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-propan-2-ylcarbamic acid
PubChem CID68909012
Molecular FormulaC22H24ClN3O3
Molecular Weight413.91 g/mol
Exact Mass413.15
IUPAC Name[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-propan-2-ylcarbamic acid
SMILESCc1cc(N(C(=O)O)C(C)C)nn1Cc1cc(Cl)ccc1OCc1ccccc1
InChIInChI=1S/C22H24ClN3O3/c1-15(2)26(22(27)28)21-11-16(3)25(24-21)13-18-12-19(23)9-10-20(18)29-14-17-7-5-4-6-8-17/h4-12,15H,13-14H2,1-3H3,(H,27,28)
InChIKeyGYNUBABWKPRVMD-UHFFFAOYSA-N
XLogP5.37
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.91
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl-[[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]methyl]carbamic acid
CID 68910317
N-[[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]methoxy]benzamide
CID 140539404
N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-3,3-dimethylbutanamide
CID 11963140
[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-(2-trimethylsilylethyl)carbamic acid
CID 68908599
1-[[5-chloro-2-[(4-methoxyphenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 86688727
1-[[2-[(4-chlorophenyl)methoxy]-5-fluorophenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 11257347
sodium 1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazole-3-carboxylate
CID 23696344
ethyl 1-[[5-chloro-2-[(4-methoxyphenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylate
CID 86688726
1-(5-chloro-2-phenylmethoxyphenyl)propan-2-one;hydrochloride
CID 172689166
N-[1-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]-2-pyridin-2-ylacetamide
CID 11963181
2-(bromomethyl)-4-chloro-1-phenylmethoxybenzene;ethane
CID 143249325
1-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-4-(pyridin-2-ylmethyl)piperazin-2-one;dihydrochloride
CID 158920307

Frequently Asked Questions

What is the IUPAC name of [1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-propan-2-ylcarbamic acid?
The IUPAC name of [1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-propan-2-ylcarbamic acid (CID 68909012) is [1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-propan-2-ylcarbamic acid.
What is the SMILES notation for [1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-propan-2-ylcarbamic acid?
The canonical SMILES for [1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-propan-2-ylcarbamic acid is Cc1cc(N(C(=O)O)C(C)C)nn1Cc1cc(Cl)ccc1OCc1ccccc1.
What is the InChIKey of [1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-propan-2-ylcarbamic acid?
The InChIKey is GYNUBABWKPRVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O3/c1-15(2)26(22(27)28)21-11-16(3)25(24-21)13-18-12-19(23)9-10-20(18)29-14-17-7-5-4-6-8-17/h4-12,15H,13-14H2,1-3H3,(H,27,28).
What are the key properties of [1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-propan-2-ylcarbamic acid?
[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-propan-2-ylcarbamic acid has a molecular weight of 413.91 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-propan-2-ylcarbamic acid is sourced from PubChem (CID 68909012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).