1-[(3S)-3,4-dihydroxybutyl]-7-fluoroindazole-3-carboxamide

C12H14FN3O3 — CID 166048101

IUPAC1-[(3S)-3,4-dihydroxybutyl]-7-fluoroindazole-3-carboxamide
SMILESNC(=O)c1nn(CC[C@H](O)CO)c2c(F)cccc12
InChIInChI=1S/C12H14FN3O3/c13-9-3-1-2-8-10(12(14)19)15-16(11(8)9)5-4-7(18)6-17/h1-3,7,17-18H,4-6H2,(H2,14,19)/t7-/m0/s1
InChIKeyDFZWGCROTORAID-ZETCQYMHSA-N
MW267.26 g/mol
LogP0.02
Rot. Bonds5

About 1-[(3S)-3,4-dihydroxybutyl]-7-fluoroindazole-3-carboxamide

1-[(3S)-3,4-dihydroxybutyl]-7-fluoroindazole-3-carboxamide (PubChem CID 166048101) has the molecular formula C12H14FN3O3 and a molecular weight of 267.26 g/mol. Its IUPAC name is 1-[(3S)-3,4-dihydroxybutyl]-7-fluoroindazole-3-carboxamide.

Molecular Properties

Compound Name1-[(3S)-3,4-dihydroxybutyl]-7-fluoroindazole-3-carboxamide
PubChem CID166048101
Molecular FormulaC12H14FN3O3
Molecular Weight267.26 g/mol
Exact Mass267.10
IUPAC Name1-[(3S)-3,4-dihydroxybutyl]-7-fluoroindazole-3-carboxamide
SMILESNC(=O)c1nn(CC[C@H](O)CO)c2c(F)cccc12
InChIInChI=1S/C12H14FN3O3/c13-9-3-1-2-8-10(12(14)19)15-16(11(8)9)5-4-7(18)6-17/h1-3,7,17-18H,4-6H2,(H2,14,19)/t7-/m0/s1
InChIKeyDFZWGCROTORAID-ZETCQYMHSA-N
XLogP0.02
TPSA101.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.26
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3R)-3,4-dihydroxybutyl]-7-fluoroindazole-3-carboxamide
CID 166048153
1-(4-cyanobutyl)-N-[(2S)-1-[[(2S)-2,3-dihydroxypropyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-7-fluoroindazole-3-carboxamide
CID 68894038
N-[(2S)-1-[[(2S)-2,3-dihydroxypropyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-7-fluoro-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
CID 58124510
N-[1-[(2-amino-2-oxoethyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-7-fluoro-1-(4,4,4-trifluorobutyl)indazole-3-carboxamide
CID 70969599
1-(cyclohexylmethyl)-7-fluoroindazole-3-carboxylic acid
CID 68967350
3-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-4-oxophthalazine-1-carboxamide
CID 110897787
N-[1-(3-carbamoylazetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-1-(4-cyanobutyl)-7-fluoroindazole-3-carboxamide
CID 143855160
1-[1-(2,3-dihydroxypropyl)-7-fluoroindol-3-yl]ethanone
CID 117098768
1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazole-3,5-dicarboxamide
CID 130299940
1-(4-cyanobutyl)-7-fluoro-N-[(2S)-1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
CID 68893964
1-(2,3-dihydroxypropyl)-8-fluoro-4-oxoquinoline-2-carboxylic acid
CID 82249184
7-fluoro-N-[1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-1-[2-(2,2,2-trifluoroethoxy)ethyl]indazole-3-carboxamide
CID 70969573

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3,4-dihydroxybutyl]-7-fluoroindazole-3-carboxamide?
The IUPAC name of 1-[(3S)-3,4-dihydroxybutyl]-7-fluoroindazole-3-carboxamide (CID 166048101) is 1-[(3S)-3,4-dihydroxybutyl]-7-fluoroindazole-3-carboxamide.
What is the SMILES notation for 1-[(3S)-3,4-dihydroxybutyl]-7-fluoroindazole-3-carboxamide?
The canonical SMILES for 1-[(3S)-3,4-dihydroxybutyl]-7-fluoroindazole-3-carboxamide is NC(=O)c1nn(CC[C@H](O)CO)c2c(F)cccc12.
What is the InChIKey of 1-[(3S)-3,4-dihydroxybutyl]-7-fluoroindazole-3-carboxamide?
The InChIKey is DFZWGCROTORAID-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H14FN3O3/c13-9-3-1-2-8-10(12(14)19)15-16(11(8)9)5-4-7(18)6-17/h1-3,7,17-18H,4-6H2,(H2,14,19)/t7-/m0/s1.
What are the key properties of 1-[(3S)-3,4-dihydroxybutyl]-7-fluoroindazole-3-carboxamide?
1-[(3S)-3,4-dihydroxybutyl]-7-fluoroindazole-3-carboxamide has a molecular weight of 267.26 g/mol, XLogP of 0.02, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3,4-dihydroxybutyl]-7-fluoroindazole-3-carboxamide is sourced from PubChem (CID 166048101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).