4-[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepin-1-yl]butanoic acid

C17H20ClN3O2 — CID 59752652

IUPAC4-[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepin-1-yl]butanoic acid
SMILESO=C(O)CCCn1nc(-c2ccc(Cl)cc2)c2c1CCNCC2
InChIInChI=1S/C17H20ClN3O2/c18-13-5-3-12(4-6-13)17-14-7-9-19-10-8-15(14)21(20-17)11-1-2-16(22)23/h3-6,19H,1-2,7-11H2,(H,22,23)
InChIKeyNOOMNSDHDFCWKL-UHFFFAOYSA-N
MW333.82 g/mol
LogP2.76
Rot. Bonds5

About 4-[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepin-1-yl]butanoic acid

4-[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepin-1-yl]butanoic acid (PubChem CID 59752652) has the molecular formula C17H20ClN3O2 and a molecular weight of 333.82 g/mol. Its IUPAC name is 4-[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepin-1-yl]butanoic acid
PubChem CID59752652
Molecular FormulaC17H20ClN3O2
Molecular Weight333.82 g/mol
Exact Mass333.12
IUPAC Name4-[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepin-1-yl]butanoic acid
SMILESO=C(O)CCCn1nc(-c2ccc(Cl)cc2)c2c1CCNCC2
InChIInChI=1S/C17H20ClN3O2/c18-13-5-3-12(4-6-13)17-14-7-9-19-10-8-15(14)21(20-17)11-1-2-16(22)23/h3-6,19H,1-2,7-11H2,(H,22,23)
InChIKeyNOOMNSDHDFCWKL-UHFFFAOYSA-N
XLogP2.76
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepin-1-yl]butanoic acid?
The IUPAC name of 4-[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepin-1-yl]butanoic acid (CID 59752652) is 4-[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepin-1-yl]butanoic acid.
What is the SMILES notation for 4-[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepin-1-yl]butanoic acid?
The canonical SMILES for 4-[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepin-1-yl]butanoic acid is O=C(O)CCCn1nc(-c2ccc(Cl)cc2)c2c1CCNCC2.
What is the InChIKey of 4-[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepin-1-yl]butanoic acid?
The InChIKey is NOOMNSDHDFCWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O2/c18-13-5-3-12(4-6-13)17-14-7-9-19-10-8-15(14)21(20-17)11-1-2-16(22)23/h3-6,19H,1-2,7-11H2,(H,22,23).
What are the key properties of 4-[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepin-1-yl]butanoic acid?
4-[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepin-1-yl]butanoic acid has a molecular weight of 333.82 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepin-1-yl]butanoic acid is sourced from PubChem (CID 59752652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).