(1S,6R)-3-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-3,9-diazabicyclo[4.2.1]nonane

C18H24N4O — CID 50976245

IUPAC(1S,6R)-3-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-3,9-diazabicyclo[4.2.1]nonane
SMILESCOc1ccc(-c2[nH]ncc2CN2CC[C@H]3CC[C@@H](C2)N3)cc1
InChIInChI=1S/C18H24N4O/c1-23-17-6-2-13(3-7-17)18-14(10-19-21-18)11-22-9-8-15-4-5-16(12-22)20-15/h2-3,6-7,10,15-16,20H,4-5,8-9,11-12H2,1H3,(H,19,21)/t15-,16+/m1/s1
InChIKeyMZPPCMGZVSZGQD-CVEARBPZSA-N
MW312.42 g/mol
LogP2.41
Rot. Bonds4

About (1S,6R)-3-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-3,9-diazabicyclo[4.2.1]nonane

(1S,6R)-3-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 50976245) has the molecular formula C18H24N4O and a molecular weight of 312.42 g/mol. Its IUPAC name is (1S,6R)-3-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name(1S,6R)-3-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-3,9-diazabicyclo[4.2.1]nonane
PubChem CID50976245
Molecular FormulaC18H24N4O
Molecular Weight312.42 g/mol
Exact Mass312.20
IUPAC Name(1S,6R)-3-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-3,9-diazabicyclo[4.2.1]nonane
SMILESCOc1ccc(-c2[nH]ncc2CN2CC[C@H]3CC[C@@H](C2)N3)cc1
InChIInChI=1S/C18H24N4O/c1-23-17-6-2-13(3-7-17)18-14(10-19-21-18)11-22-9-8-15-4-5-16(12-22)20-15/h2-3,6-7,10,15-16,20H,4-5,8-9,11-12H2,1H3,(H,19,21)/t15-,16+/m1/s1
InChIKeyMZPPCMGZVSZGQD-CVEARBPZSA-N
XLogP2.41
TPSA53.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,6R)-3-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-3,9-diazabicyclo[4.2.1]nonane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-3-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of (1S,6R)-3-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-3,9-diazabicyclo[4.2.1]nonane (CID 50976245) is (1S,6R)-3-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for (1S,6R)-3-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for (1S,6R)-3-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-3,9-diazabicyclo[4.2.1]nonane is COc1ccc(-c2[nH]ncc2CN2CC[C@H]3CC[C@@H](C2)N3)cc1.
What is the InChIKey of (1S,6R)-3-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is MZPPCMGZVSZGQD-CVEARBPZSA-N. The full InChI is InChI=1S/C18H24N4O/c1-23-17-6-2-13(3-7-17)18-14(10-19-21-18)11-22-9-8-15-4-5-16(12-22)20-15/h2-3,6-7,10,15-16,20H,4-5,8-9,11-12H2,1H3,(H,19,21)/t15-,16+/m1/s1.
What are the key properties of (1S,6R)-3-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-3,9-diazabicyclo[4.2.1]nonane?
(1S,6R)-3-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 312.42 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-3-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 50976245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).