3,5-dichloro-4-[[(3R)-1-[(5R)-4,5,6,7-tetrahydro-1H-indazol-5-yl]pyrrolidin-3-yl]methyl]phenol

C18H21Cl2N3O — CID 141187195

IUPAC3,5-dichloro-4-[[(3R)-1-[(5R)-4,5,6,7-tetrahydro-1H-indazol-5-yl]pyrrolidin-3-yl]methyl]phenol
SMILESOc1cc(Cl)c(C[C@@H]2CCN([C@@H]3CCc4[nH]ncc4C3)C2)c(Cl)c1
InChIInChI=1S/C18H21Cl2N3O/c19-16-7-14(24)8-17(20)15(16)5-11-3-4-23(10-11)13-1-2-18-12(6-13)9-21-22-18/h7-9,11,13,24H,1-6,10H2,(H,21,22)/t11-,13+/m0/s1
InChIKeyNRPAGUIQGWDSBN-WCQYABFASA-N
MW366.29 g/mol
LogP3.84
Rot. Bonds3

About 3,5-dichloro-4-[[(3R)-1-[(5R)-4,5,6,7-tetrahydro-1H-indazol-5-yl]pyrrolidin-3-yl]methyl]phenol

3,5-dichloro-4-[[(3R)-1-[(5R)-4,5,6,7-tetrahydro-1H-indazol-5-yl]pyrrolidin-3-yl]methyl]phenol (PubChem CID 141187195) has the molecular formula C18H21Cl2N3O and a molecular weight of 366.29 g/mol. Its IUPAC name is 3,5-dichloro-4-[[(3R)-1-[(5R)-4,5,6,7-tetrahydro-1H-indazol-5-yl]pyrrolidin-3-yl]methyl]phenol.

Molecular Properties

Compound Name3,5-dichloro-4-[[(3R)-1-[(5R)-4,5,6,7-tetrahydro-1H-indazol-5-yl]pyrrolidin-3-yl]methyl]phenol
PubChem CID141187195
Molecular FormulaC18H21Cl2N3O
Molecular Weight366.29 g/mol
Exact Mass365.11
IUPAC Name3,5-dichloro-4-[[(3R)-1-[(5R)-4,5,6,7-tetrahydro-1H-indazol-5-yl]pyrrolidin-3-yl]methyl]phenol
SMILESOc1cc(Cl)c(C[C@@H]2CCN([C@@H]3CCc4[nH]ncc4C3)C2)c(Cl)c1
InChIInChI=1S/C18H21Cl2N3O/c19-16-7-14(24)8-17(20)15(16)5-11-3-4-23(10-11)13-1-2-18-12(6-13)9-21-22-18/h7-9,11,13,24H,1-6,10H2,(H,21,22)/t11-,13+/m0/s1
InChIKeyNRPAGUIQGWDSBN-WCQYABFASA-N
XLogP3.84
TPSA52.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.29
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-[[(3R)-1-[(5R)-4,5,6,7-tetrahydro-1H-indazol-5-yl]pyrrolidin-3-yl]methyl]phenol?
The IUPAC name of 3,5-dichloro-4-[[(3R)-1-[(5R)-4,5,6,7-tetrahydro-1H-indazol-5-yl]pyrrolidin-3-yl]methyl]phenol (CID 141187195) is 3,5-dichloro-4-[[(3R)-1-[(5R)-4,5,6,7-tetrahydro-1H-indazol-5-yl]pyrrolidin-3-yl]methyl]phenol.
What is the SMILES notation for 3,5-dichloro-4-[[(3R)-1-[(5R)-4,5,6,7-tetrahydro-1H-indazol-5-yl]pyrrolidin-3-yl]methyl]phenol?
The canonical SMILES for 3,5-dichloro-4-[[(3R)-1-[(5R)-4,5,6,7-tetrahydro-1H-indazol-5-yl]pyrrolidin-3-yl]methyl]phenol is Oc1cc(Cl)c(C[C@@H]2CCN([C@@H]3CCc4[nH]ncc4C3)C2)c(Cl)c1.
What is the InChIKey of 3,5-dichloro-4-[[(3R)-1-[(5R)-4,5,6,7-tetrahydro-1H-indazol-5-yl]pyrrolidin-3-yl]methyl]phenol?
The InChIKey is NRPAGUIQGWDSBN-WCQYABFASA-N. The full InChI is InChI=1S/C18H21Cl2N3O/c19-16-7-14(24)8-17(20)15(16)5-11-3-4-23(10-11)13-1-2-18-12(6-13)9-21-22-18/h7-9,11,13,24H,1-6,10H2,(H,21,22)/t11-,13+/m0/s1.
What are the key properties of 3,5-dichloro-4-[[(3R)-1-[(5R)-4,5,6,7-tetrahydro-1H-indazol-5-yl]pyrrolidin-3-yl]methyl]phenol?
3,5-dichloro-4-[[(3R)-1-[(5R)-4,5,6,7-tetrahydro-1H-indazol-5-yl]pyrrolidin-3-yl]methyl]phenol has a molecular weight of 366.29 g/mol, XLogP of 3.84, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-[[(3R)-1-[(5R)-4,5,6,7-tetrahydro-1H-indazol-5-yl]pyrrolidin-3-yl]methyl]phenol is sourced from PubChem (CID 141187195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).