N-[[8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[4-(1-methylpyrazol-4-yl)-1H-pyrrol-2-yl]methylidene]methanimidamide

C20H25N7O — CID 167161472

IUPACN-[[8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[4-(1-methylpyrazol-4-yl)-1H-pyrrol-2-yl]methylidene]methanimidamide
SMILES[H]/N=C/N=C(\c1cc(-c2cnn(C)c2)c[nH]1)N1CC2CCC(C1)N2C(=O)C1CC1
InChIInChI=1S/C20H25N7O/c1-25-9-15(8-24-25)14-6-18(22-7-14)19(23-12-21)26-10-16-4-5-17(11-26)27(16)20(28)13-2-3-13/h6-9,12-13,16-17,21-22H,2-5,10-11H2,1H3/b21-12+,23-19+
InChIKeyZSKCIHRDJHXISD-OYHFOUMTSA-N
MW379.47 g/mol
LogP1.85
Rot. Bonds4

About N-[[8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[4-(1-methylpyrazol-4-yl)-1H-pyrrol-2-yl]methylidene]methanimidamide

N-[[8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[4-(1-methylpyrazol-4-yl)-1H-pyrrol-2-yl]methylidene]methanimidamide (PubChem CID 167161472) has the molecular formula C20H25N7O and a molecular weight of 379.47 g/mol. Its IUPAC name is N-[[8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[4-(1-methylpyrazol-4-yl)-1H-pyrrol-2-yl]methylidene]methanimidamide.

Molecular Properties

Compound NameN-[[8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[4-(1-methylpyrazol-4-yl)-1H-pyrrol-2-yl]methylidene]methanimidamide
PubChem CID167161472
Molecular FormulaC20H25N7O
Molecular Weight379.47 g/mol
Exact Mass379.21
IUPAC NameN-[[8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[4-(1-methylpyrazol-4-yl)-1H-pyrrol-2-yl]methylidene]methanimidamide
SMILES[H]/N=C/N=C(\c1cc(-c2cnn(C)c2)c[nH]1)N1CC2CCC(C1)N2C(=O)C1CC1
InChIInChI=1S/C20H25N7O/c1-25-9-15(8-24-25)14-6-18(22-7-14)19(23-12-21)26-10-16-4-5-17(11-26)27(16)20(28)13-2-3-13/h6-9,12-13,16-17,21-22H,2-5,10-11H2,1H3/b21-12+,23-19+
InChIKeyZSKCIHRDJHXISD-OYHFOUMTSA-N
XLogP1.85
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.47
LogP ≤ 51.85
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 N-[[8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[4-(1-methylpyrazol-4-yl)-1H-pyrrol-2-yl]methylidene]methanimidamide?
The IUPAC name of N-[[8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[4-(1-methylpyrazol-4-yl)-1H-pyrrol-2-yl]methylidene]methanimidamide (CID 167161472) is N-[[8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[4-(1-methylpyrazol-4-yl)-1H-pyrrol-2-yl]methylidene]methanimidamide.
What is the SMILES notation for N-[[8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[4-(1-methylpyrazol-4-yl)-1H-pyrrol-2-yl]methylidene]methanimidamide?
The canonical SMILES for N-[[8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[4-(1-methylpyrazol-4-yl)-1H-pyrrol-2-yl]methylidene]methanimidamide is [H]/N=C/N=C(\c1cc(-c2cnn(C)c2)c[nH]1)N1CC2CCC(C1)N2C(=O)C1CC1.
What is the InChIKey of N-[[8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[4-(1-methylpyrazol-4-yl)-1H-pyrrol-2-yl]methylidene]methanimidamide?
The InChIKey is ZSKCIHRDJHXISD-OYHFOUMTSA-N. The full InChI is InChI=1S/C20H25N7O/c1-25-9-15(8-24-25)14-6-18(22-7-14)19(23-12-21)26-10-16-4-5-17(11-26)27(16)20(28)13-2-3-13/h6-9,12-13,16-17,21-22H,2-5,10-11H2,1H3/b21-12+,23-19+.
What are the key properties of N-[[8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[4-(1-methylpyrazol-4-yl)-1H-pyrrol-2-yl]methylidene]methanimidamide?
N-[[8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[4-(1-methylpyrazol-4-yl)-1H-pyrrol-2-yl]methylidene]methanimidamide has a molecular weight of 379.47 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[4-(1-methylpyrazol-4-yl)-1H-pyrrol-2-yl]methylidene]methanimidamide is sourced from PubChem (CID 167161472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).