(1-amino-1-oxopropan-2-yl) 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate

C17H18FN3O3 — CID 42886721

IUPAC(1-amino-1-oxopropan-2-yl) 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
SMILESCC(OC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2)C(N)=O
InChIInChI=1S/C17H18FN3O3/c1-10(16(19)22)24-17(23)15-13-4-2-3-5-14(13)21(20-15)12-8-6-11(18)7-9-12/h6-10H,2-5H2,1H3,(H2,19,22)
InChIKeyYBGJEYOSUQTNFY-UHFFFAOYSA-N
MW331.35 g/mol
LogP1.92
Rot. Bonds4

About (1-amino-1-oxopropan-2-yl) 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate

(1-amino-1-oxopropan-2-yl) 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate (PubChem CID 42886721) has the molecular formula C17H18FN3O3 and a molecular weight of 331.35 g/mol. Its IUPAC name is (1-amino-1-oxopropan-2-yl) 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate.

Molecular Properties

Compound Name(1-amino-1-oxopropan-2-yl) 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
PubChem CID42886721
Molecular FormulaC17H18FN3O3
Molecular Weight331.35 g/mol
Exact Mass331.13
IUPAC Name(1-amino-1-oxopropan-2-yl) 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
SMILESCC(OC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2)C(N)=O
InChIInChI=1S/C17H18FN3O3/c1-10(16(19)22)24-17(23)15-13-4-2-3-5-14(13)21(20-15)12-8-6-11(18)7-9-12/h6-10H,2-5H2,1H3,(H2,19,22)
InChIKeyYBGJEYOSUQTNFY-UHFFFAOYSA-N
XLogP1.92
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
CID 55504840
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxylate
CID 35735241
[1-(ethylamino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
CID 16612255
[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 55541422
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 55496422
[2-[di(propan-2-yl)amino]-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
CID 16603476
[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 42025557
[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
CID 46692520
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
CID 55497545
[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
CID 16603482
1-(4-fluorophenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 30342326
1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 43046856

Frequently Asked Questions

What is the IUPAC name of (1-amino-1-oxopropan-2-yl) 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate?
The IUPAC name of (1-amino-1-oxopropan-2-yl) 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate (CID 42886721) is (1-amino-1-oxopropan-2-yl) 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate.
What is the SMILES notation for (1-amino-1-oxopropan-2-yl) 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate?
The canonical SMILES for (1-amino-1-oxopropan-2-yl) 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate is CC(OC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2)C(N)=O.
What is the InChIKey of (1-amino-1-oxopropan-2-yl) 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate?
The InChIKey is YBGJEYOSUQTNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O3/c1-10(16(19)22)24-17(23)15-13-4-2-3-5-14(13)21(20-15)12-8-6-11(18)7-9-12/h6-10H,2-5H2,1H3,(H2,19,22).
What are the key properties of (1-amino-1-oxopropan-2-yl) 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate?
(1-amino-1-oxopropan-2-yl) 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate has a molecular weight of 331.35 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-1-oxopropan-2-yl) 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate is sourced from PubChem (CID 42886721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).