(4S)-6-amino-4-[2-[(4-chlorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

C21H17ClN4O2 — CID 1418139

About (4S)-6-amino-4-[2-[(4-chlorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

(4S)-6-amino-4-[2-[(4-chlorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 1418139) has the molecular formula C21H17ClN4O2 and a molecular weight of 392.85 g/mol. Its IUPAC name is (4S)-6-amino-4-[2-[(4-chlorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

• Compound Name: (4S)-6-amino-4-[2-[(4-chlorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
• PubChem CID: 1418139
• Molecular Formula: C21H17ClN4O2
• Molecular Weight: 392.85 g/mol
• Exact Mass: 392.10
• IUPAC Name: (4S)-6-amino-4-[2-[(4-chlorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
• SMILES: Cc1[nH]nc2c1[C@@H](c1ccccc1OCc1ccc(Cl)cc1)C(C#N)=C(N)O2
• InChI: InChI=1S/C21H17ClN4O2/c1-12-18-19(16(10-23)20(24)28-21(18)26-25-12)15-4-2-3-5-17(15)27-11-13-6-8-14(22)9-7-13/h2-9,19H,11,24H2,1H3,(H,25,26)/t19-/m0/s1
• InChIKey: NVPHARSGOBKJFA-IBGZPJMESA-N
• XLogP: 4.17
• TPSA: 96.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.85
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4S)-6-amino-4-[2-[(4-chlorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?

The IUPAC name of (4S)-6-amino-4-[2-[(4-chlorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 1418139) is (4S)-6-amino-4-[2-[(4-chlorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

What is the SMILES notation for (4S)-6-amino-4-[2-[(4-chlorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?

The canonical SMILES for (4S)-6-amino-4-[2-[(4-chlorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is Cc1[nH]nc2c1[C@@H](c1ccccc1OCc1ccc(Cl)cc1)C(C#N)=C(N)O2.

What is the InChIKey of (4S)-6-amino-4-[2-[(4-chlorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?

The InChIKey is NVPHARSGOBKJFA-IBGZPJMESA-N. The full InChI is InChI=1S/C21H17ClN4O2/c1-12-18-19(16(10-23)20(24)28-21(18)26-25-12)15-4-2-3-5-17(15)27-11-13-6-8-14(22)9-7-13/h2-9,19H,11,24H2,1H3,(H,25,26)/t19-/m0/s1.

What are the key properties of (4S)-6-amino-4-[2-[(4-chlorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?

(4S)-6-amino-4-[2-[(4-chlorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 392.85 g/mol, XLogP of 4.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-6-amino-4-[2-[(4-chlorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 1418139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).