3-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]phenyl]-1H-pyrazole-5-carboxylic acid

C29H27N3O6 — CID 171887649

IUPAC3-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]phenyl]-1H-pyrazole-5-carboxylic acid
SMILESO=C(NCCC(O)C(O)c1ccc(-c2cc(C(=O)O)[nH]n2)cc1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C29H27N3O6/c33-26(27(34)18-11-9-17(10-12-18)24-15-25(28(35)36)32-31-24)13-14-30-29(37)38-16-23-21-7-3-1-5-19(21)20-6-2-4-8-22(20)23/h1-12,15,23,26-27,33-34H,13-14,16H2,(H,30,37)(H,31,32)(H,35,36)
InChIKeyNVXBKAZQJJKQTJ-UHFFFAOYSA-N
MW513.55 g/mol
LogP4.10
Rot. Bonds9

About 3-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]phenyl]-1H-pyrazole-5-carboxylic acid

3-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]phenyl]-1H-pyrazole-5-carboxylic acid (PubChem CID 171887649) has the molecular formula C29H27N3O6 and a molecular weight of 513.55 g/mol. Its IUPAC name is 3-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]phenyl]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]phenyl]-1H-pyrazole-5-carboxylic acid
PubChem CID171887649
Molecular FormulaC29H27N3O6
Molecular Weight513.55 g/mol
Exact Mass513.19
IUPAC Name3-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]phenyl]-1H-pyrazole-5-carboxylic acid
SMILESO=C(NCCC(O)C(O)c1ccc(-c2cc(C(=O)O)[nH]n2)cc1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C29H27N3O6/c33-26(27(34)18-11-9-17(10-12-18)24-15-25(28(35)36)32-31-24)13-14-30-29(37)38-16-23-21-7-3-1-5-19(21)20-6-2-4-8-22(20)23/h1-12,15,23,26-27,33-34H,13-14,16H2,(H,30,37)(H,31,32)(H,35,36)
InChIKeyNVXBKAZQJJKQTJ-UHFFFAOYSA-N
XLogP4.10
TPSA144.77 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.55
LogP ≤ 54.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]benzene-1,3-dicarboxylic acid
CID 171887482
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(4-methylphenyl)butyl]carbamate
CID 171886058
9H-fluoren-9-ylmethyl N-[4-(2H-benzotriazol-5-yl)-3,4-dihydroxybutyl]carbamate
CID 171886818
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(4-propan-2-ylphenyl)butyl]carbamate
CID 171886469
9H-fluoren-9-ylmethyl N-(3,4-dihydroxy-4-naphthalen-2-ylbutyl)carbamate
CID 171886819
9H-fluoren-9-ylmethyl N-[4-(4-acetamidophenyl)-3,4-dihydroxybutyl]carbamate
CID 171887128
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(3,4,5-trichlorophenyl)butyl]carbamate
CID 171886456
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butyl]carbamate
CID 171887228
9H-fluoren-9-ylmethyl N-[4-(3,5-dichloro-4-fluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171886457
9H-fluoren-9-ylmethyl N-[4-(3,5-dimethoxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171886928
9H-fluoren-9-ylmethyl N-[4-(2-amino-1,3-benzothiazol-5-yl)-3,4-dihydroxybutyl]carbamate
CID 171886832
9H-fluoren-9-ylmethyl N-[4-[4-(2,5-dioxopyrrol-1-yl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171887620

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]phenyl]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]phenyl]-1H-pyrazole-5-carboxylic acid (CID 171887649) is 3-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]phenyl]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]phenyl]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]phenyl]-1H-pyrazole-5-carboxylic acid is O=C(NCCC(O)C(O)c1ccc(-c2cc(C(=O)O)[nH]n2)cc1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 3-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]phenyl]-1H-pyrazole-5-carboxylic acid?
The InChIKey is NVXBKAZQJJKQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O6/c33-26(27(34)18-11-9-17(10-12-18)24-15-25(28(35)36)32-31-24)13-14-30-29(37)38-16-23-21-7-3-1-5-19(21)20-6-2-4-8-22(20)23/h1-12,15,23,26-27,33-34H,13-14,16H2,(H,30,37)(H,31,32)(H,35,36).
What are the key properties of 3-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]phenyl]-1H-pyrazole-5-carboxylic acid?
3-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]phenyl]-1H-pyrazole-5-carboxylic acid has a molecular weight of 513.55 g/mol, XLogP of 4.10, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]phenyl]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 171887649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).