5-[1-(cyclohexylmethylsulfonyl)azetidin-3-yl]-1H-pyrazole-3-carboxylic acid

C14H21N3O4S — CID 136572010

IUPAC5-[1-(cyclohexylmethylsulfonyl)azetidin-3-yl]-1H-pyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(C2CN(S(=O)(=O)CC3CCCCC3)C2)[nH]n1
InChIInChI=1S/C14H21N3O4S/c18-14(19)13-6-12(15-16-13)11-7-17(8-11)22(20,21)9-10-4-2-1-3-5-10/h6,10-11H,1-5,7-9H2,(H,15,16)(H,18,19)
InChIKeyNZBZRRXJWVOFOP-UHFFFAOYSA-N
MW327.41 g/mol
LogP1.42
Rot. Bonds5

About 5-[1-(cyclohexylmethylsulfonyl)azetidin-3-yl]-1H-pyrazole-3-carboxylic acid

5-[1-(cyclohexylmethylsulfonyl)azetidin-3-yl]-1H-pyrazole-3-carboxylic acid (PubChem CID 136572010) has the molecular formula C14H21N3O4S and a molecular weight of 327.41 g/mol. Its IUPAC name is 5-[1-(cyclohexylmethylsulfonyl)azetidin-3-yl]-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[1-(cyclohexylmethylsulfonyl)azetidin-3-yl]-1H-pyrazole-3-carboxylic acid
PubChem CID136572010
Molecular FormulaC14H21N3O4S
Molecular Weight327.41 g/mol
Exact Mass327.13
IUPAC Name5-[1-(cyclohexylmethylsulfonyl)azetidin-3-yl]-1H-pyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(C2CN(S(=O)(=O)CC3CCCCC3)C2)[nH]n1
InChIInChI=1S/C14H21N3O4S/c18-14(19)13-6-12(15-16-13)11-7-17(8-11)22(20,21)9-10-4-2-1-3-5-10/h6,10-11H,1-5,7-9H2,(H,15,16)(H,18,19)
InChIKeyNZBZRRXJWVOFOP-UHFFFAOYSA-N
XLogP1.42
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(1-methylpyrrolidin-3-yl)-1H-pyrazole-3-carboxylic acid
CID 115020200
5-(1-ethylpiperidin-4-yl)-1H-pyrazole-3-carboxylic acid
CID 115092279
5-piperidin-4-yl-1H-pyrazole-3-carboxylic acid
CID 83409074
5-cyclopentyl-1H-pyrazole-3-carboxylic acid;ethyl 5-cyclopentyl-1H-pyrazole-3-carboxylate
CID 162018519
5-(1-propan-2-ylpiperidin-4-yl)-1H-pyrazole-3-carboxylic acid
CID 115092280
[(1S,6S)-7-azabicyclo[4.2.0]octan-7-yl]-(5-cyclohexyl-1H-pyrazol-3-yl)methanone
CID 167762565
1-(cyclohexylmethylsulfonyl)-3-(2H-triazol-4-yl)piperidin-3-ol
CID 128975128
[5-[(3S)-1-(cyclohexylmethyl)piperidin-3-yl]-1H-pyrazol-3-yl]-morpholin-4-ylmethanone
CID 95840400
2-[[1-(cyclohexylmethylsulfonyl)piperidin-3-yl]methylamino]acetic acid;hydrochloride
CID 120727075
4-chloro-1-(cyclohexylmethylsulfonyl)piperidine
CID 63396715
5-[1-(2-cyclopropylmorpholine-4-carbonyl)piperidin-4-yl]-1H-pyrazole-3-carboxylic acid
CID 166290611
5-[1-(2,3-dihydroindole-1-carbonyl)azetidin-3-yl]-1H-pyrazole-3-carboxylic acid
CID 146101749

Frequently Asked Questions

What is the IUPAC name of 5-[1-(cyclohexylmethylsulfonyl)azetidin-3-yl]-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 5-[1-(cyclohexylmethylsulfonyl)azetidin-3-yl]-1H-pyrazole-3-carboxylic acid (CID 136572010) is 5-[1-(cyclohexylmethylsulfonyl)azetidin-3-yl]-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[1-(cyclohexylmethylsulfonyl)azetidin-3-yl]-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 5-[1-(cyclohexylmethylsulfonyl)azetidin-3-yl]-1H-pyrazole-3-carboxylic acid is O=C(O)c1cc(C2CN(S(=O)(=O)CC3CCCCC3)C2)[nH]n1.
What is the InChIKey of 5-[1-(cyclohexylmethylsulfonyl)azetidin-3-yl]-1H-pyrazole-3-carboxylic acid?
The InChIKey is NZBZRRXJWVOFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4S/c18-14(19)13-6-12(15-16-13)11-7-17(8-11)22(20,21)9-10-4-2-1-3-5-10/h6,10-11H,1-5,7-9H2,(H,15,16)(H,18,19).
What are the key properties of 5-[1-(cyclohexylmethylsulfonyl)azetidin-3-yl]-1H-pyrazole-3-carboxylic acid?
5-[1-(cyclohexylmethylsulfonyl)azetidin-3-yl]-1H-pyrazole-3-carboxylic acid has a molecular weight of 327.41 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(cyclohexylmethylsulfonyl)azetidin-3-yl]-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 136572010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).