1-[[1-(2-hydroxyethyl)pyrazol-4-yl]methyl]azepane-2-carboxylic acid

C13H21N3O3 — CID 65069711

IUPAC1-[[1-(2-hydroxyethyl)pyrazol-4-yl]methyl]azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1Cc1cnn(CCO)c1
InChIInChI=1S/C13H21N3O3/c17-7-6-16-10-11(8-14-16)9-15-5-3-1-2-4-12(15)13(18)19/h8,10,12,17H,1-7,9H2,(H,18,19)
InChIKeyKQRBNXALGLSCHP-UHFFFAOYSA-N
MW267.33 g/mol
LogP0.70
Rot. Bonds5

About 1-[[1-(2-hydroxyethyl)pyrazol-4-yl]methyl]azepane-2-carboxylic acid

1-[[1-(2-hydroxyethyl)pyrazol-4-yl]methyl]azepane-2-carboxylic acid (PubChem CID 65069711) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 1-[[1-(2-hydroxyethyl)pyrazol-4-yl]methyl]azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-[[1-(2-hydroxyethyl)pyrazol-4-yl]methyl]azepane-2-carboxylic acid
PubChem CID65069711
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name1-[[1-(2-hydroxyethyl)pyrazol-4-yl]methyl]azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1Cc1cnn(CCO)c1
InChIInChI=1S/C13H21N3O3/c17-7-6-16-10-11(8-14-16)9-15-5-3-1-2-4-12(15)13(18)19/h8,10,12,17H,1-7,9H2,(H,18,19)
InChIKeyKQRBNXALGLSCHP-UHFFFAOYSA-N
XLogP0.70
TPSA78.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]piperidine-2-carboxylic acid
CID 122040486
2-[4-[[2-[2-(methylamino)ethyl]piperidin-1-yl]methyl]pyrazol-1-yl]ethanol
CID 64830908
1-(pyridin-4-ylmethyl)azepane-2-carboxylic acid
CID 64562578
(2R)-1-[[1-(2-chlorophenyl)pyrazol-4-yl]methyl]pyrrolidine-2-carboxylic acid
CID 91782065
1-[(5-tert-butyl-3-pyridinyl)methyl]azepane-2-carboxylic acid
CID 167861858
1-[(1-ethylpyrazol-4-yl)methyl]-N'-hydroxypiperidine-2-carboximidamide
CID 77036051
1-[(4-bromophenyl)methyl]piperidine-2-carboxylic acid
CID 4021400
1-[(3,5-difluorophenyl)methyl]piperidine-2-carboxylic acid
CID 105404580
1-(4-hydroxybutyl)azepane-2-carboxylic acid
CID 64563148
(2S)-1-[(3,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid
CID 51441049
2-[1-[[1-(2-hydroxyethyl)pyrazol-4-yl]methyl]-3-oxopiperazin-2-yl]acetic acid
CID 65071057
1-[(1-methylindol-3-yl)methyl]azepane-2-carboxylic acid
CID 65069474

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2-hydroxyethyl)pyrazol-4-yl]methyl]azepane-2-carboxylic acid?
The IUPAC name of 1-[[1-(2-hydroxyethyl)pyrazol-4-yl]methyl]azepane-2-carboxylic acid (CID 65069711) is 1-[[1-(2-hydroxyethyl)pyrazol-4-yl]methyl]azepane-2-carboxylic acid.
What is the SMILES notation for 1-[[1-(2-hydroxyethyl)pyrazol-4-yl]methyl]azepane-2-carboxylic acid?
The canonical SMILES for 1-[[1-(2-hydroxyethyl)pyrazol-4-yl]methyl]azepane-2-carboxylic acid is O=C(O)C1CCCCCN1Cc1cnn(CCO)c1.
What is the InChIKey of 1-[[1-(2-hydroxyethyl)pyrazol-4-yl]methyl]azepane-2-carboxylic acid?
The InChIKey is KQRBNXALGLSCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c17-7-6-16-10-11(8-14-16)9-15-5-3-1-2-4-12(15)13(18)19/h8,10,12,17H,1-7,9H2,(H,18,19).
What are the key properties of 1-[[1-(2-hydroxyethyl)pyrazol-4-yl]methyl]azepane-2-carboxylic acid?
1-[[1-(2-hydroxyethyl)pyrazol-4-yl]methyl]azepane-2-carboxylic acid has a molecular weight of 267.33 g/mol, XLogP of 0.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2-hydroxyethyl)pyrazol-4-yl]methyl]azepane-2-carboxylic acid is sourced from PubChem (CID 65069711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).