2-(1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepin-3-yl)acetic acid

C9H13N3O2 — CID 112711142

IUPAC2-(1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepin-3-yl)acetic acid
SMILESO=C(O)Cc1n[nH]c2c1CCNCC2
InChIInChI=1S/C9H13N3O2/c13-9(14)5-8-6-1-3-10-4-2-7(6)11-12-8/h10H,1-5H2,(H,11,12)(H,13,14)
InChIKeyJYIHATVCCVSKIV-UHFFFAOYSA-N
MW195.22 g/mol
LogP-0.28
Rot. Bonds2

About 2-(1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepin-3-yl)acetic acid

2-(1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepin-3-yl)acetic acid (PubChem CID 112711142) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is 2-(1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepin-3-yl)acetic acid.

Molecular Properties

Compound Name2-(1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepin-3-yl)acetic acid
PubChem CID112711142
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC Name2-(1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepin-3-yl)acetic acid
SMILESO=C(O)Cc1n[nH]c2c1CCNCC2
InChIInChI=1S/C9H13N3O2/c13-9(14)5-8-6-1-3-10-4-2-7(6)11-12-8/h10H,1-5H2,(H,11,12)(H,13,14)
InChIKeyJYIHATVCCVSKIV-UHFFFAOYSA-N
XLogP-0.28
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 5-0.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepin-3-yl)acetic acid?
The IUPAC name of 2-(1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepin-3-yl)acetic acid (CID 112711142) is 2-(1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepin-3-yl)acetic acid.
What is the SMILES notation for 2-(1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepin-3-yl)acetic acid?
The canonical SMILES for 2-(1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepin-3-yl)acetic acid is O=C(O)Cc1n[nH]c2c1CCNCC2.
What is the InChIKey of 2-(1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepin-3-yl)acetic acid?
The InChIKey is JYIHATVCCVSKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2/c13-9(14)5-8-6-1-3-10-4-2-7(6)11-12-8/h10H,1-5H2,(H,11,12)(H,13,14).
What are the key properties of 2-(1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepin-3-yl)acetic acid?
2-(1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepin-3-yl)acetic acid has a molecular weight of 195.22 g/mol, XLogP of -0.28, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepin-3-yl)acetic acid is sourced from PubChem (CID 112711142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).