(1S,3S,5S)-N-(1H-pyrazol-4-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride

C9H13ClN4O — CID 131089748

IUPAC(1S,3S,5S)-N-(1H-pyrazol-4-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride
SMILESCl.O=C(Nc1cn[nH]c1)[C@@H]1C[C@@H]2C[C@@H]2N1
InChIInChI=1S/C9H12N4O.ClH/c14-9(12-6-3-10-11-4-6)8-2-5-1-7(5)13-8;/h3-5,7-8,13H,1-2H2,(H,10,11)(H,12,14);1H/t5-,7-,8-;/m0./s1
InChIKeyZCOHRKRKJZFAGG-NGBLMJLOSA-N
MW228.68 g/mol
LogP0.52
Rot. Bonds2

About (1S,3S,5S)-N-(1H-pyrazol-4-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride

(1S,3S,5S)-N-(1H-pyrazol-4-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride (PubChem CID 131089748) has the molecular formula C9H13ClN4O and a molecular weight of 228.68 g/mol. Its IUPAC name is (1S,3S,5S)-N-(1H-pyrazol-4-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(1S,3S,5S)-N-(1H-pyrazol-4-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride
PubChem CID131089748
Molecular FormulaC9H13ClN4O
Molecular Weight228.68 g/mol
Exact Mass228.08
IUPAC Name(1S,3S,5S)-N-(1H-pyrazol-4-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride
SMILESCl.O=C(Nc1cn[nH]c1)[C@@H]1C[C@@H]2C[C@@H]2N1
InChIInChI=1S/C9H12N4O.ClH/c14-9(12-6-3-10-11-4-6)8-2-5-1-7(5)13-8;/h3-5,7-8,13H,1-2H2,(H,10,11)(H,12,14);1H/t5-,7-,8-;/m0./s1
InChIKeyZCOHRKRKJZFAGG-NGBLMJLOSA-N
XLogP0.52
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.68
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S)-N-(1H-pyrazol-4-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride?
The IUPAC name of (1S,3S,5S)-N-(1H-pyrazol-4-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride (CID 131089748) is (1S,3S,5S)-N-(1H-pyrazol-4-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride.
What is the SMILES notation for (1S,3S,5S)-N-(1H-pyrazol-4-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride?
The canonical SMILES for (1S,3S,5S)-N-(1H-pyrazol-4-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride is Cl.O=C(Nc1cn[nH]c1)[C@@H]1C[C@@H]2C[C@@H]2N1.
What is the InChIKey of (1S,3S,5S)-N-(1H-pyrazol-4-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride?
The InChIKey is ZCOHRKRKJZFAGG-NGBLMJLOSA-N. The full InChI is InChI=1S/C9H12N4O.ClH/c14-9(12-6-3-10-11-4-6)8-2-5-1-7(5)13-8;/h3-5,7-8,13H,1-2H2,(H,10,11)(H,12,14);1H/t5-,7-,8-;/m0./s1.
What are the key properties of (1S,3S,5S)-N-(1H-pyrazol-4-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride?
(1S,3S,5S)-N-(1H-pyrazol-4-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride has a molecular weight of 228.68 g/mol, XLogP of 0.52, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S)-N-(1H-pyrazol-4-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride is sourced from PubChem (CID 131089748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).