(3S,4R)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol

C18H22ClN5O — CID 134705191

About (3S,4R)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol

(3S,4R)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol (PubChem CID 134705191) has the molecular formula C18H22ClN5O and a molecular weight of 359.86 g/mol. Its IUPAC name is (3S,4R)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol.

Molecular Properties

• Compound Name: (3S,4R)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol
• PubChem CID: 134705191
• Molecular Formula: C18H22ClN5O
• Molecular Weight: 359.86 g/mol
• Exact Mass: 359.15
• IUPAC Name: (3S,4R)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol
• SMILES: Cc1cc(C[C@@H]2CN(Cc3nn(C)c4cccc(Cl)c34)C[C@H]2O)n[nH]1
• InChI: InChI=1S/C18H22ClN5O/c1-11-6-13(21-20-11)7-12-8-24(10-17(12)25)9-15-18-14(19)4-3-5-16(18)23(2)22-15/h3-6,12,17,25H,7-10H2,1-2H3,(H,20,21)/t12-,17-/m1/s1
• InChIKey: ZQPAALGXBCZKIW-SJKOYZFVSA-N
• XLogP: 2.29
• TPSA: 69.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	359.86
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol?

The IUPAC name of (3S,4R)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol (CID 134705191) is (3S,4R)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol.

What is the SMILES notation for (3S,4R)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol?

The canonical SMILES for (3S,4R)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol is Cc1cc(C[C@@H]2CN(Cc3nn(C)c4cccc(Cl)c34)C[C@H]2O)n[nH]1.

What is the InChIKey of (3S,4R)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol?

The InChIKey is ZQPAALGXBCZKIW-SJKOYZFVSA-N. The full InChI is InChI=1S/C18H22ClN5O/c1-11-6-13(21-20-11)7-12-8-24(10-17(12)25)9-15-18-14(19)4-3-5-16(18)23(2)22-15/h3-6,12,17,25H,7-10H2,1-2H3,(H,20,21)/t12-,17-/m1/s1.

What are the key properties of (3S,4R)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol?

(3S,4R)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol has a molecular weight of 359.86 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 134705191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).