cyclopropyl-[3-[4-(1-methylpyrazol-4-yl)-1H-pyrrole-2-carboximidoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone

C19H24N6O — CID 167161353

IUPACcyclopropyl-[3-[4-(1-methylpyrazol-4-yl)-1H-pyrrole-2-carboximidoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
SMILES[H]/N=C(\c1cc(-c2cnn(C)c2)c[nH]1)N1CC2CCC(C1)N2C(=O)C1CC1
InChIInChI=1S/C19H24N6O/c1-23-9-14(8-22-23)13-6-17(21-7-13)18(20)24-10-15-4-5-16(11-24)25(15)19(26)12-2-3-12/h6-9,12,15-16,20-21H,2-5,10-11H2,1H3/b20-18+
InChIKeyLEIYTAWSAAPRJQ-CZIZESTLSA-N
MW352.44 g/mol
LogP1.83
Rot. Bonds3

About cyclopropyl-[3-[4-(1-methylpyrazol-4-yl)-1H-pyrrole-2-carboximidoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone

cyclopropyl-[3-[4-(1-methylpyrazol-4-yl)-1H-pyrrole-2-carboximidoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 167161353) has the molecular formula C19H24N6O and a molecular weight of 352.44 g/mol. Its IUPAC name is cyclopropyl-[3-[4-(1-methylpyrazol-4-yl)-1H-pyrrole-2-carboximidoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[3-[4-(1-methylpyrazol-4-yl)-1H-pyrrole-2-carboximidoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
PubChem CID167161353
Molecular FormulaC19H24N6O
Molecular Weight352.44 g/mol
Exact Mass352.20
IUPAC Namecyclopropyl-[3-[4-(1-methylpyrazol-4-yl)-1H-pyrrole-2-carboximidoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
SMILES[H]/N=C(\c1cc(-c2cnn(C)c2)c[nH]1)N1CC2CCC(C1)N2C(=O)C1CC1
InChIInChI=1S/C19H24N6O/c1-23-9-14(8-22-23)13-6-17(21-7-13)18(20)24-10-15-4-5-16(11-24)25(15)19(26)12-2-3-12/h6-9,12,15-16,20-21H,2-5,10-11H2,1H3/b20-18+
InChIKeyLEIYTAWSAAPRJQ-CZIZESTLSA-N
XLogP1.83
TPSA81.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[3-[4-(1-methylpyrazol-4-yl)-1H-pyrrole-2-carboximidoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The IUPAC name of cyclopropyl-[3-[4-(1-methylpyrazol-4-yl)-1H-pyrrole-2-carboximidoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone (CID 167161353) is cyclopropyl-[3-[4-(1-methylpyrazol-4-yl)-1H-pyrrole-2-carboximidoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone.
What is the SMILES notation for cyclopropyl-[3-[4-(1-methylpyrazol-4-yl)-1H-pyrrole-2-carboximidoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The canonical SMILES for cyclopropyl-[3-[4-(1-methylpyrazol-4-yl)-1H-pyrrole-2-carboximidoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone is [H]/N=C(\c1cc(-c2cnn(C)c2)c[nH]1)N1CC2CCC(C1)N2C(=O)C1CC1.
What is the InChIKey of cyclopropyl-[3-[4-(1-methylpyrazol-4-yl)-1H-pyrrole-2-carboximidoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is LEIYTAWSAAPRJQ-CZIZESTLSA-N. The full InChI is InChI=1S/C19H24N6O/c1-23-9-14(8-22-23)13-6-17(21-7-13)18(20)24-10-15-4-5-16(11-24)25(15)19(26)12-2-3-12/h6-9,12,15-16,20-21H,2-5,10-11H2,1H3/b20-18+.
What are the key properties of cyclopropyl-[3-[4-(1-methylpyrazol-4-yl)-1H-pyrrole-2-carboximidoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
cyclopropyl-[3-[4-(1-methylpyrazol-4-yl)-1H-pyrrole-2-carboximidoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 352.44 g/mol, XLogP of 1.83, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[3-[4-(1-methylpyrazol-4-yl)-1H-pyrrole-2-carboximidoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 167161353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).