3-(4-chloro-5-methylpyrazol-1-yl)-2-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C25H24ClN3O4 — CID 165497132

IUPAC3-(4-chloro-5-methylpyrazol-1-yl)-2-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESCc1c(Cl)cnn1CC(NC(=O)OCC1c2ccccc2-c2ccccc21)(C(=O)O)C1CC1
InChIInChI=1S/C25H24ClN3O4/c1-15-22(26)12-27-29(15)14-25(23(30)31,16-10-11-16)28-24(32)33-13-21-19-8-4-2-6-17(19)18-7-3-5-9-20(18)21/h2-9,12,16,21H,10-11,13-14H2,1H3,(H,28,32)(H,30,31)
InChIKeyLFHRDXBDWBRQHZ-UHFFFAOYSA-N
MW465.94 g/mol
LogP4.62
Rot. Bonds7

About 3-(4-chloro-5-methylpyrazol-1-yl)-2-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

3-(4-chloro-5-methylpyrazol-1-yl)-2-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 165497132) has the molecular formula C25H24ClN3O4 and a molecular weight of 465.94 g/mol. Its IUPAC name is 3-(4-chloro-5-methylpyrazol-1-yl)-2-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-(4-chloro-5-methylpyrazol-1-yl)-2-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
PubChem CID165497132
Molecular FormulaC25H24ClN3O4
Molecular Weight465.94 g/mol
Exact Mass465.15
IUPAC Name3-(4-chloro-5-methylpyrazol-1-yl)-2-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESCc1c(Cl)cnn1CC(NC(=O)OCC1c2ccccc2-c2ccccc21)(C(=O)O)C1CC1
InChIInChI=1S/C25H24ClN3O4/c1-15-22(26)12-27-29(15)14-25(23(30)31,16-10-11-16)28-24(32)33-13-21-19-8-4-2-6-17(19)18-7-3-5-9-20(18)21/h2-9,12,16,21H,10-11,13-14H2,1H3,(H,28,32)(H,30,31)
InChIKeyLFHRDXBDWBRQHZ-UHFFFAOYSA-N
XLogP4.62
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.94
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylpyrazol-1-yl)propanoic acid
CID 165495530
(2R)-2-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 131697971
2-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 63310465
3-(4-cyclopropylpyrazol-1-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid
CID 165490496
2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-(4-propan-2-yloxypyrazol-1-yl)propanoic acid
CID 165490446
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanedioic acid
CID 56924002
3-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid
CID 104866483
(2S)-3-cyclohexyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid
CID 154724956
5-(2-cyclopropylpropan-2-ylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid
CID 10671264
(3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2,3-dimethylpentanoic acid
CID 155270949
2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-[6-(2-methylphenyl)-3-pyridinyl]propanoic acid
CID 72557481
2-cyclopropyl-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxybutanoyl]amino]propanoic acid
CID 165447315

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-5-methylpyrazol-1-yl)-2-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-(4-chloro-5-methylpyrazol-1-yl)-2-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 165497132) is 3-(4-chloro-5-methylpyrazol-1-yl)-2-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-(4-chloro-5-methylpyrazol-1-yl)-2-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-(4-chloro-5-methylpyrazol-1-yl)-2-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is Cc1c(Cl)cnn1CC(NC(=O)OCC1c2ccccc2-c2ccccc21)(C(=O)O)C1CC1.
What is the InChIKey of 3-(4-chloro-5-methylpyrazol-1-yl)-2-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The InChIKey is LFHRDXBDWBRQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O4/c1-15-22(26)12-27-29(15)14-25(23(30)31,16-10-11-16)28-24(32)33-13-21-19-8-4-2-6-17(19)18-7-3-5-9-20(18)21/h2-9,12,16,21H,10-11,13-14H2,1H3,(H,28,32)(H,30,31).
What are the key properties of 3-(4-chloro-5-methylpyrazol-1-yl)-2-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
3-(4-chloro-5-methylpyrazol-1-yl)-2-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 465.94 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-5-methylpyrazol-1-yl)-2-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 165497132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).