trans-(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[1-(pyridin-4-ylmethyl)pyrazol-4-yl]cyclopropane-1-carboxamide

C19H24N4O — CID 95153446

About trans-(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[1-(pyridin-4-ylmethyl)pyrazol-4-yl]cyclopropane-1-carboxamide

trans-(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[1-(pyridin-4-ylmethyl)pyrazol-4-yl]cyclopropane-1-carboxamide (PubChem CID 95153446) has the molecular formula C19H24N4O and a molecular weight of 324.43 g/mol. Its IUPAC name is trans-(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[1-(pyridin-4-ylmethyl)pyrazol-4-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[1-(pyridin-4-ylmethyl)pyrazol-4-yl]cyclopropane-1-carboxamide
• PubChem CID: 95153446
• Molecular Formula: C19H24N4O
• Molecular Weight: 324.43 g/mol
• Exact Mass: 324.20
• IUPAC Name: trans-(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[1-(pyridin-4-ylmethyl)pyrazol-4-yl]cyclopropane-1-carboxamide
• SMILES: CC(C)=C[C@@H]1[C@H](C(=O)Nc2cnn(Cc3ccncc3)c2)C1(C)C
• InChI: InChI=1S/C19H24N4O/c1-13(2)9-16-17(19(16,3)4)18(24)22-15-10-21-23(12-15)11-14-5-7-20-8-6-14/h5-10,12,16-17H,11H2,1-4H3,(H,22,24)/t16-,17-/m1/s1
• InChIKey: XNUZINIUJVYDOW-IAGOWNOFSA-N
• XLogP: 3.50
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	324.43
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[1-(pyridin-4-ylmethyl)pyrazol-4-yl]cyclopropane-1-carboxamide?

The IUPAC name of trans-(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[1-(pyridin-4-ylmethyl)pyrazol-4-yl]cyclopropane-1-carboxamide (CID 95153446) is trans-(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[1-(pyridin-4-ylmethyl)pyrazol-4-yl]cyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[1-(pyridin-4-ylmethyl)pyrazol-4-yl]cyclopropane-1-carboxamide?

The canonical SMILES for trans-(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[1-(pyridin-4-ylmethyl)pyrazol-4-yl]cyclopropane-1-carboxamide is CC(C)=C[C@@H]1[C@H](C(=O)Nc2cnn(Cc3ccncc3)c2)C1(C)C.

What is the InChIKey of trans-(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[1-(pyridin-4-ylmethyl)pyrazol-4-yl]cyclopropane-1-carboxamide?

The InChIKey is XNUZINIUJVYDOW-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H24N4O/c1-13(2)9-16-17(19(16,3)4)18(24)22-15-10-21-23(12-15)11-14-5-7-20-8-6-14/h5-10,12,16-17H,11H2,1-4H3,(H,22,24)/t16-,17-/m1/s1.

What are the key properties of trans-(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[1-(pyridin-4-ylmethyl)pyrazol-4-yl]cyclopropane-1-carboxamide?

trans-(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[1-(pyridin-4-ylmethyl)pyrazol-4-yl]cyclopropane-1-carboxamide has a molecular weight of 324.43 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[1-(pyridin-4-ylmethyl)pyrazol-4-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 95153446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).