(4aS,8aS)-7-(4-chloro-5-methyl-1H-pyrazole-3-carbonyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid

C15H21ClN4O3 — CID 135117510

IUPAC(4aS,8aS)-7-(4-chloro-5-methyl-1H-pyrazole-3-carbonyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
SMILESCc1[nH]nc(C(=O)N2CC[C@@]3(C(=O)O)CCCN(C)[C@@H]3C2)c1Cl
InChIInChI=1S/C15H21ClN4O3/c1-9-11(16)12(18-17-9)13(21)20-7-5-15(14(22)23)4-3-6-19(2)10(15)8-20/h10H,3-8H2,1-2H3,(H,17,18)(H,22,23)/t10-,15+/m1/s1
InChIKeyJUVSHTZLORONFJ-BMIGLBTASA-N
MW340.81 g/mol
LogP1.38
Rot. Bonds2

About (4aS,8aS)-7-(4-chloro-5-methyl-1H-pyrazole-3-carbonyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid

(4aS,8aS)-7-(4-chloro-5-methyl-1H-pyrazole-3-carbonyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid (PubChem CID 135117510) has the molecular formula C15H21ClN4O3 and a molecular weight of 340.81 g/mol. Its IUPAC name is (4aS,8aS)-7-(4-chloro-5-methyl-1H-pyrazole-3-carbonyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid.

Molecular Properties

Compound Name(4aS,8aS)-7-(4-chloro-5-methyl-1H-pyrazole-3-carbonyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
PubChem CID135117510
Molecular FormulaC15H21ClN4O3
Molecular Weight340.81 g/mol
Exact Mass340.13
IUPAC Name(4aS,8aS)-7-(4-chloro-5-methyl-1H-pyrazole-3-carbonyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
SMILESCc1[nH]nc(C(=O)N2CC[C@@]3(C(=O)O)CCCN(C)[C@@H]3C2)c1Cl
InChIInChI=1S/C15H21ClN4O3/c1-9-11(16)12(18-17-9)13(21)20-7-5-15(14(22)23)4-3-6-19(2)10(15)8-20/h10H,3-8H2,1-2H3,(H,17,18)(H,22,23)/t10-,15+/m1/s1
InChIKeyJUVSHTZLORONFJ-BMIGLBTASA-N
XLogP1.38
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-7-(4-chloro-5-methyl-1H-pyrazole-3-carbonyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
The IUPAC name of (4aS,8aS)-7-(4-chloro-5-methyl-1H-pyrazole-3-carbonyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid (CID 135117510) is (4aS,8aS)-7-(4-chloro-5-methyl-1H-pyrazole-3-carbonyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid.
What is the SMILES notation for (4aS,8aS)-7-(4-chloro-5-methyl-1H-pyrazole-3-carbonyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
The canonical SMILES for (4aS,8aS)-7-(4-chloro-5-methyl-1H-pyrazole-3-carbonyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid is Cc1[nH]nc(C(=O)N2CC[C@@]3(C(=O)O)CCCN(C)[C@@H]3C2)c1Cl.
What is the InChIKey of (4aS,8aS)-7-(4-chloro-5-methyl-1H-pyrazole-3-carbonyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
The InChIKey is JUVSHTZLORONFJ-BMIGLBTASA-N. The full InChI is InChI=1S/C15H21ClN4O3/c1-9-11(16)12(18-17-9)13(21)20-7-5-15(14(22)23)4-3-6-19(2)10(15)8-20/h10H,3-8H2,1-2H3,(H,17,18)(H,22,23)/t10-,15+/m1/s1.
What are the key properties of (4aS,8aS)-7-(4-chloro-5-methyl-1H-pyrazole-3-carbonyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
(4aS,8aS)-7-(4-chloro-5-methyl-1H-pyrazole-3-carbonyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid has a molecular weight of 340.81 g/mol, XLogP of 1.38, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-7-(4-chloro-5-methyl-1H-pyrazole-3-carbonyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid is sourced from PubChem (CID 135117510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).