4-[1-[[5-[2-(3-chloro-4-fluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]amino]cyclopropyl]benzoic acid

C25H22ClFN4O4 — CID 165094491

IUPAC4-[1-[[5-[2-(3-chloro-4-fluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]amino]cyclopropyl]benzoic acid
SMILESO=C(O)c1ccc(C2(NC(=O)c3cnn4c3CN(C(=O)Cc3ccc(F)c(Cl)c3)CC4)CC2)cc1
InChIInChI=1S/C25H22ClFN4O4/c26-19-11-15(1-6-20(19)27)12-22(32)30-9-10-31-21(14-30)18(13-28-31)23(33)29-25(7-8-25)17-4-2-16(3-5-17)24(34)35/h1-6,11,13H,7-10,12,14H2,(H,29,33)(H,34,35)
InChIKeyXGMKIFJESRLHBZ-UHFFFAOYSA-N
MW496.93 g/mol
LogP3.38
Rot. Bonds6

About 4-[1-[[5-[2-(3-chloro-4-fluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]amino]cyclopropyl]benzoic acid

4-[1-[[5-[2-(3-chloro-4-fluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]amino]cyclopropyl]benzoic acid (PubChem CID 165094491) has the molecular formula C25H22ClFN4O4 and a molecular weight of 496.93 g/mol. Its IUPAC name is 4-[1-[[5-[2-(3-chloro-4-fluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]amino]cyclopropyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[[5-[2-(3-chloro-4-fluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]amino]cyclopropyl]benzoic acid
PubChem CID165094491
Molecular FormulaC25H22ClFN4O4
Molecular Weight496.93 g/mol
Exact Mass496.13
IUPAC Name4-[1-[[5-[2-(3-chloro-4-fluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]amino]cyclopropyl]benzoic acid
SMILESO=C(O)c1ccc(C2(NC(=O)c3cnn4c3CN(C(=O)Cc3ccc(F)c(Cl)c3)CC4)CC2)cc1
InChIInChI=1S/C25H22ClFN4O4/c26-19-11-15(1-6-20(19)27)12-22(32)30-9-10-31-21(14-30)18(13-28-31)23(33)29-25(7-8-25)17-4-2-16(3-5-17)24(34)35/h1-6,11,13H,7-10,12,14H2,(H,29,33)(H,34,35)
InChIKeyXGMKIFJESRLHBZ-UHFFFAOYSA-N
XLogP3.38
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.93
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[1-[[5-[2-(3-chloro-4-fluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]amino]cyclopropyl]benzoic acid with MolForge

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Related Compounds

3-Carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-6-carboxylic acid
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US10221142, Example 26A
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US10221142, Example 11A
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US10221142, Example 21UU
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US10221142, Example 18A
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US10221142, Example 18B
CID 134168048

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[5-[2-(3-chloro-4-fluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]amino]cyclopropyl]benzoic acid?
The IUPAC name of 4-[1-[[5-[2-(3-chloro-4-fluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]amino]cyclopropyl]benzoic acid (CID 165094491) is 4-[1-[[5-[2-(3-chloro-4-fluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]amino]cyclopropyl]benzoic acid.
What is the SMILES notation for 4-[1-[[5-[2-(3-chloro-4-fluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]amino]cyclopropyl]benzoic acid?
The canonical SMILES for 4-[1-[[5-[2-(3-chloro-4-fluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]amino]cyclopropyl]benzoic acid is O=C(O)c1ccc(C2(NC(=O)c3cnn4c3CN(C(=O)Cc3ccc(F)c(Cl)c3)CC4)CC2)cc1.
What is the InChIKey of 4-[1-[[5-[2-(3-chloro-4-fluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]amino]cyclopropyl]benzoic acid?
The InChIKey is XGMKIFJESRLHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN4O4/c26-19-11-15(1-6-20(19)27)12-22(32)30-9-10-31-21(14-30)18(13-28-31)23(33)29-25(7-8-25)17-4-2-16(3-5-17)24(34)35/h1-6,11,13H,7-10,12,14H2,(H,29,33)(H,34,35).
What are the key properties of 4-[1-[[5-[2-(3-chloro-4-fluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]amino]cyclopropyl]benzoic acid?
4-[1-[[5-[2-(3-chloro-4-fluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]amino]cyclopropyl]benzoic acid has a molecular weight of 496.93 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[5-[2-(3-chloro-4-fluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]amino]cyclopropyl]benzoic acid is sourced from PubChem (CID 165094491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).