3-[[(3S,4R)-4-(3,4-dichlorophenyl)azepan-3-yl]methyl]-1-methylpyrazole-4-carboxylic acid

C18H21Cl2N3O2 — CID 67114117

IUPAC3-[[(3S,4R)-4-(3,4-dichlorophenyl)azepan-3-yl]methyl]-1-methylpyrazole-4-carboxylic acid
SMILESCn1cc(C(=O)O)c(C[C@@H]2CNCCC[C@H]2c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C18H21Cl2N3O2/c1-23-10-14(18(24)25)17(22-23)8-12-9-21-6-2-3-13(12)11-4-5-15(19)16(20)7-11/h4-5,7,10,12-13,21H,2-3,6,8-9H2,1H3,(H,24,25)/t12-,13+/m1/s1
InChIKeyCUSKWSMDAXWAQV-OLZOCXBDSA-N
MW382.29 g/mol
LogP3.75
Rot. Bonds4

About 3-[[(3S,4R)-4-(3,4-dichlorophenyl)azepan-3-yl]methyl]-1-methylpyrazole-4-carboxylic acid

3-[[(3S,4R)-4-(3,4-dichlorophenyl)azepan-3-yl]methyl]-1-methylpyrazole-4-carboxylic acid (PubChem CID 67114117) has the molecular formula C18H21Cl2N3O2 and a molecular weight of 382.29 g/mol. Its IUPAC name is 3-[[(3S,4R)-4-(3,4-dichlorophenyl)azepan-3-yl]methyl]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[[(3S,4R)-4-(3,4-dichlorophenyl)azepan-3-yl]methyl]-1-methylpyrazole-4-carboxylic acid
PubChem CID67114117
Molecular FormulaC18H21Cl2N3O2
Molecular Weight382.29 g/mol
Exact Mass381.10
IUPAC Name3-[[(3S,4R)-4-(3,4-dichlorophenyl)azepan-3-yl]methyl]-1-methylpyrazole-4-carboxylic acid
SMILESCn1cc(C(=O)O)c(C[C@@H]2CNCCC[C@H]2c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C18H21Cl2N3O2/c1-23-10-14(18(24)25)17(22-23)8-12-9-21-6-2-3-13(12)11-4-5-15(19)16(20)7-11/h4-5,7,10,12-13,21H,2-3,6,8-9H2,1H3,(H,24,25)/t12-,13+/m1/s1
InChIKeyCUSKWSMDAXWAQV-OLZOCXBDSA-N
XLogP3.75
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.29
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3S,4R)-4-(3,4-dichlorophenyl)azepan-3-yl]methyl]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 3-[[(3S,4R)-4-(3,4-dichlorophenyl)azepan-3-yl]methyl]-1-methylpyrazole-4-carboxylic acid (CID 67114117) is 3-[[(3S,4R)-4-(3,4-dichlorophenyl)azepan-3-yl]methyl]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 3-[[(3S,4R)-4-(3,4-dichlorophenyl)azepan-3-yl]methyl]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 3-[[(3S,4R)-4-(3,4-dichlorophenyl)azepan-3-yl]methyl]-1-methylpyrazole-4-carboxylic acid is Cn1cc(C(=O)O)c(C[C@@H]2CNCCC[C@H]2c2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of 3-[[(3S,4R)-4-(3,4-dichlorophenyl)azepan-3-yl]methyl]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is CUSKWSMDAXWAQV-OLZOCXBDSA-N. The full InChI is InChI=1S/C18H21Cl2N3O2/c1-23-10-14(18(24)25)17(22-23)8-12-9-21-6-2-3-13(12)11-4-5-15(19)16(20)7-11/h4-5,7,10,12-13,21H,2-3,6,8-9H2,1H3,(H,24,25)/t12-,13+/m1/s1.
What are the key properties of 3-[[(3S,4R)-4-(3,4-dichlorophenyl)azepan-3-yl]methyl]-1-methylpyrazole-4-carboxylic acid?
3-[[(3S,4R)-4-(3,4-dichlorophenyl)azepan-3-yl]methyl]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 382.29 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S,4R)-4-(3,4-dichlorophenyl)azepan-3-yl]methyl]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 67114117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).