(1R,5S)-3-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid

C18H19N3O4 — CID 135089957

IUPAC(1R,5S)-3-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid
SMILESCc1ccccc1-n1cc(CN2C[C@@]3(C(=O)O)C[C@@]3(C(=O)O)C2)cn1
InChIInChI=1S/C18H19N3O4/c1-12-4-2-3-5-14(12)21-8-13(6-19-21)7-20-10-17(15(22)23)9-18(17,11-20)16(24)25/h2-6,8H,7,9-11H2,1H3,(H,22,23)(H,24,25)/t17-,18+
InChIKeyKULZGUZGZJKXRE-HDICACEKSA-N
MW341.37 g/mol
LogP1.54
Rot. Bonds5

About (1R,5S)-3-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid

(1R,5S)-3-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid (PubChem CID 135089957) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is (1R,5S)-3-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid.

Molecular Properties

Compound Name(1R,5S)-3-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid
PubChem CID135089957
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name(1R,5S)-3-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid
SMILESCc1ccccc1-n1cc(CN2C[C@@]3(C(=O)O)C[C@@]3(C(=O)O)C2)cn1
InChIInChI=1S/C18H19N3O4/c1-12-4-2-3-5-14(12)21-8-13(6-19-21)7-20-10-17(15(22)23)9-18(17,11-20)16(24)25/h2-6,8H,7,9-11H2,1H3,(H,22,23)(H,24,25)/t17-,18+
InChIKeyKULZGUZGZJKXRE-HDICACEKSA-N
XLogP1.54
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,5R)-3-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid
CID 154916060
(1R,5S)-3-[(1-ethylpyrazol-4-yl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid
CID 154916265
1-(2-methylphenyl)-4-[[(3S)-3-phenoxypyrrolidin-1-yl]methyl]pyrazole
CID 166398373
(1R,5S)-6-methyl-3-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133135414
2-[1-(2-methylphenyl)pyrazol-4-yl]ethanamine
CID 82282392
N,2-dimethyl-N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
CID 56896932
N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]propan-2-amine
CID 61271515
4-methyl-1-(2-methylphenyl)pyrazole
CID 12902538
2-[1-(2-ethylphenyl)pyrazol-4-yl]acetic acid
CID 66938119
3-amino-1-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]pyrrolidine-3-carboxylic acid
CID 56713964
(3S)-3-amino-1-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]pyrrolidine-3-carboxylic acid
CID 95206158
(4S)-1-[[1-(2-chlorophenyl)pyrazol-4-yl]methyl]-3,3,4-trimethylpiperidin-4-ol
CID 72878485

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid?
The IUPAC name of (1R,5S)-3-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid (CID 135089957) is (1R,5S)-3-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid.
What is the SMILES notation for (1R,5S)-3-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid?
The canonical SMILES for (1R,5S)-3-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid is Cc1ccccc1-n1cc(CN2C[C@@]3(C(=O)O)C[C@@]3(C(=O)O)C2)cn1.
What is the InChIKey of (1R,5S)-3-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid?
The InChIKey is KULZGUZGZJKXRE-HDICACEKSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-12-4-2-3-5-14(12)21-8-13(6-19-21)7-20-10-17(15(22)23)9-18(17,11-20)16(24)25/h2-6,8H,7,9-11H2,1H3,(H,22,23)(H,24,25)/t17-,18+.
What are the key properties of (1R,5S)-3-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid?
(1R,5S)-3-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid has a molecular weight of 341.37 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid is sourced from PubChem (CID 135089957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).