1-[(5-chloro-2-fluorophenyl)methyl]-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-3-ol

C16H20ClFN4O — CID 154756770

IUPAC1-[(5-chloro-2-fluorophenyl)methyl]-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-3-ol
SMILESCC(C)n1cc(C2(O)CCN(Cc3cc(Cl)ccc3F)C2)nn1
InChIInChI=1S/C16H20ClFN4O/c1-11(2)22-9-15(19-20-22)16(23)5-6-21(10-16)8-12-7-13(17)3-4-14(12)18/h3-4,7,9,11,23H,5-6,8,10H2,1-2H3
InChIKeyXYCTXBHSLLRPHN-UHFFFAOYSA-N
MW338.81 g/mol
LogP2.74
Rot. Bonds4

About 1-[(5-chloro-2-fluorophenyl)methyl]-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-3-ol

1-[(5-chloro-2-fluorophenyl)methyl]-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-3-ol (PubChem CID 154756770) has the molecular formula C16H20ClFN4O and a molecular weight of 338.81 g/mol. Its IUPAC name is 1-[(5-chloro-2-fluorophenyl)methyl]-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[(5-chloro-2-fluorophenyl)methyl]-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-3-ol
PubChem CID154756770
Molecular FormulaC16H20ClFN4O
Molecular Weight338.81 g/mol
Exact Mass338.13
IUPAC Name1-[(5-chloro-2-fluorophenyl)methyl]-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-3-ol
SMILESCC(C)n1cc(C2(O)CCN(Cc3cc(Cl)ccc3F)C2)nn1
InChIInChI=1S/C16H20ClFN4O/c1-11(2)22-9-15(19-20-22)16(23)5-6-21(10-16)8-12-7-13(17)3-4-14(12)18/h3-4,7,9,11,23H,5-6,8,10H2,1-2H3
InChIKeyXYCTXBHSLLRPHN-UHFFFAOYSA-N
XLogP2.74
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.81
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-[(5-chloro-1-methylimidazol-2-yl)methyl]-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-3-ol
CID 129485492
1-[(2-ethylpyrazol-3-yl)methyl]-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-3-ol
CID 128978796
(3R)-1-[(2-ethylpyrazol-3-yl)methyl]-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-3-ol
CID 129486181
(3S)-1-(2-phenoxyethyl)-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-3-ol
CID 129482810
1-(2,3-dihydro-1H-inden-5-ylmethyl)-3-(1-propan-2-yltriazol-4-yl)piperidin-3-ol
CID 128969366
1-(imidazo[1,2-a]pyridin-5-ylmethyl)-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-3-ol
CID 154756773
(3R)-1-[(3-methylimidazol-4-yl)methyl]-3-(1-propan-2-yltriazol-4-yl)piperidin-3-ol
CID 129486298
(3R)-1-(1,3-benzodioxol-4-ylmethyl)-3-(1-propan-2-yltriazol-4-yl)piperidin-3-ol
CID 129484602
(3R)-1-[2-(4-methoxyphenyl)ethyl]-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-3-ol
CID 129482534
1-[(1-methylpyrrol-2-yl)methyl]-3-(1-propan-2-yltriazol-4-yl)piperidin-3-ol
CID 128979140
1-[(E)-2-methyl-3-phenylprop-2-enyl]-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-3-ol
CID 128978687
3-(1-propan-2-yltriazol-4-yl)-1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]pyrrolidin-3-ol
CID 154798154

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-fluorophenyl)methyl]-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-3-ol?
The IUPAC name of 1-[(5-chloro-2-fluorophenyl)methyl]-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-3-ol (CID 154756770) is 1-[(5-chloro-2-fluorophenyl)methyl]-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-3-ol.
What is the SMILES notation for 1-[(5-chloro-2-fluorophenyl)methyl]-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-3-ol?
The canonical SMILES for 1-[(5-chloro-2-fluorophenyl)methyl]-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-3-ol is CC(C)n1cc(C2(O)CCN(Cc3cc(Cl)ccc3F)C2)nn1.
What is the InChIKey of 1-[(5-chloro-2-fluorophenyl)methyl]-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-3-ol?
The InChIKey is XYCTXBHSLLRPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClFN4O/c1-11(2)22-9-15(19-20-22)16(23)5-6-21(10-16)8-12-7-13(17)3-4-14(12)18/h3-4,7,9,11,23H,5-6,8,10H2,1-2H3.
What are the key properties of 1-[(5-chloro-2-fluorophenyl)methyl]-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-3-ol?
1-[(5-chloro-2-fluorophenyl)methyl]-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-3-ol has a molecular weight of 338.81 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-fluorophenyl)methyl]-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-3-ol is sourced from PubChem (CID 154756770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).