1-[[5-chloro-2-(cyclopentylmethoxy)phenyl]methyl]-5-methylpyrazole-4-carboxylic acid

C18H21ClN2O3 — CID 71610575

IUPAC1-[[5-chloro-2-(cyclopentylmethoxy)phenyl]methyl]-5-methylpyrazole-4-carboxylic acid
SMILESCc1c(C(=O)O)cnn1Cc1cc(Cl)ccc1OCC1CCCC1
InChIInChI=1S/C18H21ClN2O3/c1-12-16(18(22)23)9-20-21(12)10-14-8-15(19)6-7-17(14)24-11-13-4-2-3-5-13/h6-9,13H,2-5,10-11H2,1H3,(H,22,23)
InChIKeyYCHXCXWIAPJWAD-UHFFFAOYSA-N
MW348.83 g/mol
LogP4.16
Rot. Bonds6

About 1-[[5-chloro-2-(cyclopentylmethoxy)phenyl]methyl]-5-methylpyrazole-4-carboxylic acid

1-[[5-chloro-2-(cyclopentylmethoxy)phenyl]methyl]-5-methylpyrazole-4-carboxylic acid (PubChem CID 71610575) has the molecular formula C18H21ClN2O3 and a molecular weight of 348.83 g/mol. Its IUPAC name is 1-[[5-chloro-2-(cyclopentylmethoxy)phenyl]methyl]-5-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[5-chloro-2-(cyclopentylmethoxy)phenyl]methyl]-5-methylpyrazole-4-carboxylic acid
PubChem CID71610575
Molecular FormulaC18H21ClN2O3
Molecular Weight348.83 g/mol
Exact Mass348.12
IUPAC Name1-[[5-chloro-2-(cyclopentylmethoxy)phenyl]methyl]-5-methylpyrazole-4-carboxylic acid
SMILESCc1c(C(=O)O)cnn1Cc1cc(Cl)ccc1OCC1CCCC1
InChIInChI=1S/C18H21ClN2O3/c1-12-16(18(22)23)9-20-21(12)10-14-8-15(19)6-7-17(14)24-11-13-4-2-3-5-13/h6-9,13H,2-5,10-11H2,1H3,(H,22,23)
InChIKeyYCHXCXWIAPJWAD-UHFFFAOYSA-N
XLogP4.16
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 61379401
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1-[(5-chloro-2-cyclobutyloxyphenyl)methyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 89444200
[5-chloro-2-(cyclohexylmethoxy)phenyl]methanamine
CID 43141776
3-[1-[[2-(cyclopentylmethoxy)-5-(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-3-yl]propanoic acid
CID 56595941
4-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
CID 89444570
1-[(2-chloro-3-fluorophenyl)methyl]-5-methylpyrazole-4-carboxylic acid
CID 112652512
4-[(4-chloro-2-ethylphenoxy)methyl]-1-methylpiperidine;ethane
CID 143666320
ethyl 6-[[5-chloro-2-(cyclohexylmethoxy)phenyl]methyl]pyridine-2-carboxylate
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4-chloro-1-(cyclobutylmethoxy)-2-methylbenzene
CID 127017270
2-[4-chloro-2-[[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid
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1-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]piperazine
CID 117450901

Frequently Asked Questions

What is the IUPAC name of 1-[[5-chloro-2-(cyclopentylmethoxy)phenyl]methyl]-5-methylpyrazole-4-carboxylic acid?
The IUPAC name of 1-[[5-chloro-2-(cyclopentylmethoxy)phenyl]methyl]-5-methylpyrazole-4-carboxylic acid (CID 71610575) is 1-[[5-chloro-2-(cyclopentylmethoxy)phenyl]methyl]-5-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[[5-chloro-2-(cyclopentylmethoxy)phenyl]methyl]-5-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-[[5-chloro-2-(cyclopentylmethoxy)phenyl]methyl]-5-methylpyrazole-4-carboxylic acid is Cc1c(C(=O)O)cnn1Cc1cc(Cl)ccc1OCC1CCCC1.
What is the InChIKey of 1-[[5-chloro-2-(cyclopentylmethoxy)phenyl]methyl]-5-methylpyrazole-4-carboxylic acid?
The InChIKey is YCHXCXWIAPJWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O3/c1-12-16(18(22)23)9-20-21(12)10-14-8-15(19)6-7-17(14)24-11-13-4-2-3-5-13/h6-9,13H,2-5,10-11H2,1H3,(H,22,23).
What are the key properties of 1-[[5-chloro-2-(cyclopentylmethoxy)phenyl]methyl]-5-methylpyrazole-4-carboxylic acid?
1-[[5-chloro-2-(cyclopentylmethoxy)phenyl]methyl]-5-methylpyrazole-4-carboxylic acid has a molecular weight of 348.83 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-chloro-2-(cyclopentylmethoxy)phenyl]methyl]-5-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 71610575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).