N-[(2S)-1,1-dicyclopropyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-(2-hydroxypropyl)pyrazole-3-carboxamide

C27H34N6O3 — CID 156779255

About N-[(2S)-1,1-dicyclopropyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-(2-hydroxypropyl)pyrazole-3-carboxamide

N-[(2S)-1,1-dicyclopropyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-(2-hydroxypropyl)pyrazole-3-carboxamide (PubChem CID 156779255) 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-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-(2-hydroxypropyl)pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1,1-dicyclopropyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-(2-hydroxypropyl)pyrazole-3-carboxamide
• PubChem CID: 156779255
• Molecular Formula: C27H34N6O3
• Molecular Weight: 490.61 g/mol
• Exact Mass: 490.27
• IUPAC Name: N-[(2S)-1,1-dicyclopropyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-(2-hydroxypropyl)pyrazole-3-carboxamide
• SMILES: Cc1n[nH]c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC(C)O)C(C2CC2)C2CC2)cc1
• InChI: InChI=1S/C27H34N6O3/c1-15(34)14-33-22(12-13-28-33)26(35)30-25(24(19-4-5-19)20-6-7-20)27(36)29-21-10-8-18(9-11-21)23-16(2)31-32-17(23)3/h8-13,15,19-20,24-25,34H,4-7,14H2,1-3H3,(H,29,36)(H,30,35)(H,31,32)/t15?,25-/m0/s1
• InChIKey: JFNZTABXQPBLNB-RZNFBWOTSA-N
• XLogP: 3.44
• TPSA: 124.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.61
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1,1-dicyclopropyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-(2-hydroxypropyl)pyrazole-3-carboxamide?

The IUPAC name of N-[(2S)-1,1-dicyclopropyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-(2-hydroxypropyl)pyrazole-3-carboxamide (CID 156779255) is N-[(2S)-1,1-dicyclopropyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-(2-hydroxypropyl)pyrazole-3-carboxamide.

What is the SMILES notation for N-[(2S)-1,1-dicyclopropyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-(2-hydroxypropyl)pyrazole-3-carboxamide?

The canonical SMILES for N-[(2S)-1,1-dicyclopropyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-(2-hydroxypropyl)pyrazole-3-carboxamide is Cc1n[nH]c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC(C)O)C(C2CC2)C2CC2)cc1.

What is the InChIKey of N-[(2S)-1,1-dicyclopropyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-(2-hydroxypropyl)pyrazole-3-carboxamide?

The InChIKey is JFNZTABXQPBLNB-RZNFBWOTSA-N. The full InChI is InChI=1S/C27H34N6O3/c1-15(34)14-33-22(12-13-28-33)26(35)30-25(24(19-4-5-19)20-6-7-20)27(36)29-21-10-8-18(9-11-21)23-16(2)31-32-17(23)3/h8-13,15,19-20,24-25,34H,4-7,14H2,1-3H3,(H,29,36)(H,30,35)(H,31,32)/t15?,25-/m0/s1.

What are the key properties of N-[(2S)-1,1-dicyclopropyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-(2-hydroxypropyl)pyrazole-3-carboxamide?

N-[(2S)-1,1-dicyclopropyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-(2-hydroxypropyl)pyrazole-3-carboxamide has a molecular weight of 490.61 g/mol, XLogP of 3.44, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1,1-dicyclopropyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-(2-hydroxypropyl)pyrazole-3-carboxamide is sourced from PubChem (CID 156779255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).