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'}

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

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Related Compounds

cyclopropyl-[3-[4-(1-methylpyrazol-4-yl)-1H-pyrrole-2-carboximidoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 167161353
[4-(1-methylpyrazol-4-yl)-1H-pyrrol-2-yl]-piperidin-1-ylmethanone
CID 121498462
(2,2-difluorocyclopropyl)-[3-[(E)-3-imino-1-[4-[1-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-2-yl]prop-1-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 164573064
potassium [2-[8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octane-3-carboximidoyl]-4-[1-(oxolan-3-yl)pyrazol-4-yl]pyrrol-1-yl]-methylazanide
CID 164572719
4-(4-fluorophenyl)-N-[[5-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide
CID 121196309
[(1R,2R)-2-fluorocyclopropyl]-[3-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 164573066
(2E)-2-hydrazinylidene-2-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetaldehyde
CID 170633804
cyclopropyl-[(1R,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 155558729
cyclopropyl-[3-[6-(1-propan-2-ylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 164573030
[3-[7-benzylsulfonyl-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-cyclopropylmethanone
CID 170558084
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[3-(1-methylpyrazol-4-yl)phenyl]methanone
CID 119072767
(E)-3-amino-2-[N-(3-amino-2,2-dimethylcyclopentyl)-C-[4-(1-methylpyrazol-4-yl)-1H-pyrrol-2-yl]carbonimidoyl]-N'-(2-chloro-5-methylphenyl)prop-2-enimidamide;ethane
CID 163374917

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).