N-[(2S)-1,1-dicyclopropyl-3-[4-(1,4-dimethylpyrazol-5-yl)-3-hydroxyanilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide

C27H34N6O3 — CID 154953646

About N-[(2S)-1,1-dicyclopropyl-3-[4-(1,4-dimethylpyrazol-5-yl)-3-hydroxyanilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide

N-[(2S)-1,1-dicyclopropyl-3-[4-(1,4-dimethylpyrazol-5-yl)-3-hydroxyanilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide (PubChem CID 154953646) has the molecular formula C27H34N6O3 and a molecular weight of 490.61 g/mol. Its IUPAC name is N-[(2S)-1,1-dicyclopropyl-3-[4-(1,4-dimethylpyrazol-5-yl)-3-hydroxyanilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1,1-dicyclopropyl-3-[4-(1,4-dimethylpyrazol-5-yl)-3-hydroxyanilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
• PubChem CID: 154953646
• Molecular Formula: C27H34N6O3
• Molecular Weight: 490.61 g/mol
• Exact Mass: 490.27
• IUPAC Name: N-[(2S)-1,1-dicyclopropyl-3-[4-(1,4-dimethylpyrazol-5-yl)-3-hydroxyanilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
• SMILES: Cc1cnn(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C(C)C)C(C2CC2)C2CC2)cc1O
• InChI: InChI=1S/C27H34N6O3/c1-15(2)33-21(11-12-28-33)26(35)31-24(23(17-5-6-17)18-7-8-18)27(36)30-19-9-10-20(22(34)13-19)25-16(3)14-29-32(25)4/h9-15,17-18,23-24,34H,5-8H2,1-4H3,(H,30,36)(H,31,35)/t24-/m0/s1
• InChIKey: QHYSSIPJHMGDMG-DEOSSOPVSA-N
• XLogP: 4.05
• TPSA: 114.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.61
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1,1-dicyclopropyl-3-[4-(1,4-dimethylpyrazol-5-yl)-3-hydroxyanilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?

The IUPAC name of N-[(2S)-1,1-dicyclopropyl-3-[4-(1,4-dimethylpyrazol-5-yl)-3-hydroxyanilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide (CID 154953646) is N-[(2S)-1,1-dicyclopropyl-3-[4-(1,4-dimethylpyrazol-5-yl)-3-hydroxyanilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide.

What is the SMILES notation for N-[(2S)-1,1-dicyclopropyl-3-[4-(1,4-dimethylpyrazol-5-yl)-3-hydroxyanilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?

The canonical SMILES for N-[(2S)-1,1-dicyclopropyl-3-[4-(1,4-dimethylpyrazol-5-yl)-3-hydroxyanilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide is Cc1cnn(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C(C)C)C(C2CC2)C2CC2)cc1O.

What is the InChIKey of N-[(2S)-1,1-dicyclopropyl-3-[4-(1,4-dimethylpyrazol-5-yl)-3-hydroxyanilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?

The InChIKey is QHYSSIPJHMGDMG-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H34N6O3/c1-15(2)33-21(11-12-28-33)26(35)31-24(23(17-5-6-17)18-7-8-18)27(36)30-19-9-10-20(22(34)13-19)25-16(3)14-29-32(25)4/h9-15,17-18,23-24,34H,5-8H2,1-4H3,(H,30,36)(H,31,35)/t24-/m0/s1.

What are the key properties of N-[(2S)-1,1-dicyclopropyl-3-[4-(1,4-dimethylpyrazol-5-yl)-3-hydroxyanilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?

N-[(2S)-1,1-dicyclopropyl-3-[4-(1,4-dimethylpyrazol-5-yl)-3-hydroxyanilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 490.61 g/mol, XLogP of 4.05, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1,1-dicyclopropyl-3-[4-(1,4-dimethylpyrazol-5-yl)-3-hydroxyanilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 154953646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).