2-methanimidoyl-N-[1-[(1-propan-2-ylpyrazol-4-yl)methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]prop-2-enamide

C18H27N5O — CID 91387990

IUPAC2-methanimidoyl-N-[1-[(1-propan-2-ylpyrazol-4-yl)methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]prop-2-enamide
SMILES[H]/N=C/C(=C)C(=O)NC1CCC2C1CCN2Cc1cnn(C(C)C)c1
InChIInChI=1S/C18H27N5O/c1-12(2)23-11-14(9-20-23)10-22-7-6-15-16(4-5-17(15)22)21-18(24)13(3)8-19/h8-9,11-12,15-17,19H,3-7,10H2,1-2H3,(H,21,24)/b19-8+
InChIKeySFTZQZMKGNUYCQ-UFWORHAWSA-N
MW329.45 g/mol
LogP2.14
Rot. Bonds6

About 2-methanimidoyl-N-[1-[(1-propan-2-ylpyrazol-4-yl)methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]prop-2-enamide

2-methanimidoyl-N-[1-[(1-propan-2-ylpyrazol-4-yl)methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]prop-2-enamide (PubChem CID 91387990) has the molecular formula C18H27N5O and a molecular weight of 329.45 g/mol. Its IUPAC name is 2-methanimidoyl-N-[1-[(1-propan-2-ylpyrazol-4-yl)methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]prop-2-enamide.

Molecular Properties

Compound Name2-methanimidoyl-N-[1-[(1-propan-2-ylpyrazol-4-yl)methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]prop-2-enamide
PubChem CID91387990
Molecular FormulaC18H27N5O
Molecular Weight329.45 g/mol
Exact Mass329.22
IUPAC Name2-methanimidoyl-N-[1-[(1-propan-2-ylpyrazol-4-yl)methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]prop-2-enamide
SMILES[H]/N=C/C(=C)C(=O)NC1CCC2C1CCN2Cc1cnn(C(C)C)c1
InChIInChI=1S/C18H27N5O/c1-12(2)23-11-14(9-20-23)10-22-7-6-15-16(4-5-17(15)22)21-18(24)13(3)8-19/h8-9,11-12,15-17,19H,3-7,10H2,1-2H3,(H,21,24)/b19-8+
InChIKeySFTZQZMKGNUYCQ-UFWORHAWSA-N
XLogP2.14
TPSA74.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methanimidoyl-N-[1-[(1-propan-2-ylpyrazol-4-yl)methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]prop-2-enamide?
The IUPAC name of 2-methanimidoyl-N-[1-[(1-propan-2-ylpyrazol-4-yl)methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]prop-2-enamide (CID 91387990) is 2-methanimidoyl-N-[1-[(1-propan-2-ylpyrazol-4-yl)methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]prop-2-enamide.
What is the SMILES notation for 2-methanimidoyl-N-[1-[(1-propan-2-ylpyrazol-4-yl)methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]prop-2-enamide?
The canonical SMILES for 2-methanimidoyl-N-[1-[(1-propan-2-ylpyrazol-4-yl)methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]prop-2-enamide is [H]/N=C/C(=C)C(=O)NC1CCC2C1CCN2Cc1cnn(C(C)C)c1.
What is the InChIKey of 2-methanimidoyl-N-[1-[(1-propan-2-ylpyrazol-4-yl)methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]prop-2-enamide?
The InChIKey is SFTZQZMKGNUYCQ-UFWORHAWSA-N. The full InChI is InChI=1S/C18H27N5O/c1-12(2)23-11-14(9-20-23)10-22-7-6-15-16(4-5-17(15)22)21-18(24)13(3)8-19/h8-9,11-12,15-17,19H,3-7,10H2,1-2H3,(H,21,24)/b19-8+.
What are the key properties of 2-methanimidoyl-N-[1-[(1-propan-2-ylpyrazol-4-yl)methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]prop-2-enamide?
2-methanimidoyl-N-[1-[(1-propan-2-ylpyrazol-4-yl)methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]prop-2-enamide has a molecular weight of 329.45 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methanimidoyl-N-[1-[(1-propan-2-ylpyrazol-4-yl)methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]prop-2-enamide is sourced from PubChem (CID 91387990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).