(1S,5S)-2-[4-(2-methylpyrazol-3-yl)benzoyl]-2-azabicyclo[3.2.0]heptane-1-carboxylic acid

C18H19N3O3 — CID 167747624

IUPAC(1S,5S)-2-[4-(2-methylpyrazol-3-yl)benzoyl]-2-azabicyclo[3.2.0]heptane-1-carboxylic acid
SMILESCn1nccc1-c1ccc(C(=O)N2CC[C@@H]3CC[C@@]32C(=O)O)cc1
InChIInChI=1S/C18H19N3O3/c1-20-15(7-10-19-20)12-2-4-13(5-3-12)16(22)21-11-8-14-6-9-18(14,21)17(23)24/h2-5,7,10,14H,6,8-9,11H2,1H3,(H,23,24)/t14-,18-/m0/s1
InChIKeyVVCARIPUBDLZCR-KSSFIOAISA-N
MW325.37 g/mol
LogP2.17
Rot. Bonds3

About (1S,5S)-2-[4-(2-methylpyrazol-3-yl)benzoyl]-2-azabicyclo[3.2.0]heptane-1-carboxylic acid

(1S,5S)-2-[4-(2-methylpyrazol-3-yl)benzoyl]-2-azabicyclo[3.2.0]heptane-1-carboxylic acid (PubChem CID 167747624) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is (1S,5S)-2-[4-(2-methylpyrazol-3-yl)benzoyl]-2-azabicyclo[3.2.0]heptane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,5S)-2-[4-(2-methylpyrazol-3-yl)benzoyl]-2-azabicyclo[3.2.0]heptane-1-carboxylic acid
PubChem CID167747624
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name(1S,5S)-2-[4-(2-methylpyrazol-3-yl)benzoyl]-2-azabicyclo[3.2.0]heptane-1-carboxylic acid
SMILESCn1nccc1-c1ccc(C(=O)N2CC[C@@H]3CC[C@@]32C(=O)O)cc1
InChIInChI=1S/C18H19N3O3/c1-20-15(7-10-19-20)12-2-4-13(5-3-12)16(22)21-11-8-14-6-9-18(14,21)17(23)24/h2-5,7,10,14H,6,8-9,11H2,1H3,(H,23,24)/t14-,18-/m0/s1
InChIKeyVVCARIPUBDLZCR-KSSFIOAISA-N
XLogP2.17
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,5S)-2-[4-(2-methylpyrazol-3-yl)benzoyl]-2-azabicyclo[3.2.0]heptane-1-carboxylic acid?
The IUPAC name of (1S,5S)-2-[4-(2-methylpyrazol-3-yl)benzoyl]-2-azabicyclo[3.2.0]heptane-1-carboxylic acid (CID 167747624) is (1S,5S)-2-[4-(2-methylpyrazol-3-yl)benzoyl]-2-azabicyclo[3.2.0]heptane-1-carboxylic acid.
What is the SMILES notation for (1S,5S)-2-[4-(2-methylpyrazol-3-yl)benzoyl]-2-azabicyclo[3.2.0]heptane-1-carboxylic acid?
The canonical SMILES for (1S,5S)-2-[4-(2-methylpyrazol-3-yl)benzoyl]-2-azabicyclo[3.2.0]heptane-1-carboxylic acid is Cn1nccc1-c1ccc(C(=O)N2CC[C@@H]3CC[C@@]32C(=O)O)cc1.
What is the InChIKey of (1S,5S)-2-[4-(2-methylpyrazol-3-yl)benzoyl]-2-azabicyclo[3.2.0]heptane-1-carboxylic acid?
The InChIKey is VVCARIPUBDLZCR-KSSFIOAISA-N. The full InChI is InChI=1S/C18H19N3O3/c1-20-15(7-10-19-20)12-2-4-13(5-3-12)16(22)21-11-8-14-6-9-18(14,21)17(23)24/h2-5,7,10,14H,6,8-9,11H2,1H3,(H,23,24)/t14-,18-/m0/s1.
What are the key properties of (1S,5S)-2-[4-(2-methylpyrazol-3-yl)benzoyl]-2-azabicyclo[3.2.0]heptane-1-carboxylic acid?
(1S,5S)-2-[4-(2-methylpyrazol-3-yl)benzoyl]-2-azabicyclo[3.2.0]heptane-1-carboxylic acid has a molecular weight of 325.37 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-2-[4-(2-methylpyrazol-3-yl)benzoyl]-2-azabicyclo[3.2.0]heptane-1-carboxylic acid is sourced from PubChem (CID 167747624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).