4-[(4-hydroxy-4-methylazepan-1-yl)methyl]-1H-pyrazole-5-carboxylic acid

C12H19N3O3 — CID 77094932

IUPAC4-[(4-hydroxy-4-methylazepan-1-yl)methyl]-1H-pyrazole-5-carboxylic acid
SMILESCC1(O)CCCN(Cc2cn[nH]c2C(=O)O)CC1
InChIInChI=1S/C12H19N3O3/c1-12(18)3-2-5-15(6-4-12)8-9-7-13-14-10(9)11(16)17/h7,18H,2-6,8H2,1H3,(H,13,14)(H,16,17)
InChIKeyASZQSFAGQUOMAO-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.84
Rot. Bonds3

About 4-[(4-hydroxy-4-methylazepan-1-yl)methyl]-1H-pyrazole-5-carboxylic acid

4-[(4-hydroxy-4-methylazepan-1-yl)methyl]-1H-pyrazole-5-carboxylic acid (PubChem CID 77094932) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 4-[(4-hydroxy-4-methylazepan-1-yl)methyl]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[(4-hydroxy-4-methylazepan-1-yl)methyl]-1H-pyrazole-5-carboxylic acid
PubChem CID77094932
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name4-[(4-hydroxy-4-methylazepan-1-yl)methyl]-1H-pyrazole-5-carboxylic acid
SMILESCC1(O)CCCN(Cc2cn[nH]c2C(=O)O)CC1
InChIInChI=1S/C12H19N3O3/c1-12(18)3-2-5-15(6-4-12)8-9-7-13-14-10(9)11(16)17/h7,18H,2-6,8H2,1H3,(H,13,14)(H,16,17)
InChIKeyASZQSFAGQUOMAO-UHFFFAOYSA-N
XLogP0.84
TPSA89.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(pyrrolidin-1-ylmethyl)-1H-pyrazole-5-carboxylic acid
CID 117216590
4-[[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid
CID 56752658
4-[(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]-1H-pyrazole-5-carboxylic acid
CID 131913931
4-(9-oxa-2-azaspiro[5.5]undecan-2-ylmethyl)-1H-pyrazole-5-carboxylic acid
CID 74237431
4-[[4-(spiro[2.4]heptane-2-carbonyl)-1,4-diazepan-1-yl]methyl]-1H-pyrazole-5-carboxylic acid
CID 138378728
4-[(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-1H-pyrazole-5-carboxylic acid
CID 138386727
4-[[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid
CID 56758097
2-[(4-hydroxy-4-methylazepan-1-yl)methyl]benzamide
CID 107408094
4-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid
CID 99938873
methyl 4-[[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methyl]-1H-pyrazole-5-carboxylate
CID 56895705
4-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]-1H-pyrazole-5-carboxylic acid
CID 56873635
4-methyl-1-[(3-propan-2-ylimidazol-4-yl)methyl]azepan-4-ol
CID 107408129

Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxy-4-methylazepan-1-yl)methyl]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 4-[(4-hydroxy-4-methylazepan-1-yl)methyl]-1H-pyrazole-5-carboxylic acid (CID 77094932) is 4-[(4-hydroxy-4-methylazepan-1-yl)methyl]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 4-[(4-hydroxy-4-methylazepan-1-yl)methyl]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 4-[(4-hydroxy-4-methylazepan-1-yl)methyl]-1H-pyrazole-5-carboxylic acid is CC1(O)CCCN(Cc2cn[nH]c2C(=O)O)CC1.
What is the InChIKey of 4-[(4-hydroxy-4-methylazepan-1-yl)methyl]-1H-pyrazole-5-carboxylic acid?
The InChIKey is ASZQSFAGQUOMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-12(18)3-2-5-15(6-4-12)8-9-7-13-14-10(9)11(16)17/h7,18H,2-6,8H2,1H3,(H,13,14)(H,16,17).
What are the key properties of 4-[(4-hydroxy-4-methylazepan-1-yl)methyl]-1H-pyrazole-5-carboxylic acid?
4-[(4-hydroxy-4-methylazepan-1-yl)methyl]-1H-pyrazole-5-carboxylic acid has a molecular weight of 253.30 g/mol, XLogP of 0.84, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxy-4-methylazepan-1-yl)methyl]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 77094932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).