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

C26H24ClFN4O4 — CID 164979970

IUPAC4-[1-[[5-[2-(3-chloro-4-fluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]-methylamino]cyclopropyl]benzoic acid
SMILESCN(C(=O)c1cnn2c1CN(C(=O)Cc1ccc(F)c(Cl)c1)CC2)C1(c2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C26H24ClFN4O4/c1-30(26(8-9-26)18-5-3-17(4-6-18)25(35)36)24(34)19-14-29-32-11-10-31(15-22(19)32)23(33)13-16-2-7-21(28)20(27)12-16/h2-7,12,14H,8-11,13,15H2,1H3,(H,35,36)
InChIKeyFIOSOSMAJZVSHT-UHFFFAOYSA-N
MW510.95 g/mol
LogP3.72
Rot. Bonds6

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

4-[1-[[5-[2-(3-chloro-4-fluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]-methylamino]cyclopropyl]benzoic acid (PubChem CID 164979970) has the molecular formula C26H24ClFN4O4 and a molecular weight of 510.95 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]-methylamino]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]-methylamino]cyclopropyl]benzoic acid
PubChem CID164979970
Molecular FormulaC26H24ClFN4O4
Molecular Weight510.95 g/mol
Exact Mass510.15
IUPAC Name4-[1-[[5-[2-(3-chloro-4-fluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]-methylamino]cyclopropyl]benzoic acid
SMILESCN(C(=O)c1cnn2c1CN(C(=O)Cc1ccc(F)c(Cl)c1)CC2)C1(c2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C26H24ClFN4O4/c1-30(26(8-9-26)18-5-3-17(4-6-18)25(35)36)24(34)19-14-29-32-11-10-31(15-22(19)32)23(33)13-16-2-7-21(28)20(27)12-16/h2-7,12,14H,8-11,13,15H2,1H3,(H,35,36)
InChIKeyFIOSOSMAJZVSHT-UHFFFAOYSA-N
XLogP3.72
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.95
LogP ≤ 53.72
H-Bond Donors ≤ 51
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]-methylamino]cyclopropyl]benzoic acid with MolForge

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Related Compounds

US10221142, Example 21Y
CID 122492554
US10221142, Example 21FF
CID 122492556
US10221142, Example 21DD
CID 122492557
US10221142, Example 21W
CID 122492564
US10221142, Example 21KK
CID 122492655
US10221142, Example 21HH
CID 122492975
US10221142, Example 21EE
CID 134168057
4-(1-(2-chloro-6-(trifluoromethyl) benzoyl)-6-(cyclopropyl (methyl)carbamoyl)-1H-pyrazolo[4,3-b]pyridin-3-yl)-3-fluorobenzoic acid
CID 73295249
4-(1-(2-chloro-6-(trifluoromethyl)benzoyl)-6-(dicyclopropylcarbamoyl)-1H-pyrazolo[4,3-b]pyridin-3-yl)-3-fluorobenzoic acid
CID 73296401
US10221142, Example 10A
CID 122458012
US10221142, Example 26A
CID 122458034
US10221142, Example 6A
CID 122458053

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]-methylamino]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]-methylamino]cyclopropyl]benzoic acid (CID 164979970) is 4-[1-[[5-[2-(3-chloro-4-fluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]-methylamino]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]-methylamino]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]-methylamino]cyclopropyl]benzoic acid is CN(C(=O)c1cnn2c1CN(C(=O)Cc1ccc(F)c(Cl)c1)CC2)C1(c2ccc(C(=O)O)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]-methylamino]cyclopropyl]benzoic acid?
The InChIKey is FIOSOSMAJZVSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClFN4O4/c1-30(26(8-9-26)18-5-3-17(4-6-18)25(35)36)24(34)19-14-29-32-11-10-31(15-22(19)32)23(33)13-16-2-7-21(28)20(27)12-16/h2-7,12,14H,8-11,13,15H2,1H3,(H,35,36).
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]-methylamino]cyclopropyl]benzoic acid?
4-[1-[[5-[2-(3-chloro-4-fluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]-methylamino]cyclopropyl]benzoic acid has a molecular weight of 510.95 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 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]-methylamino]cyclopropyl]benzoic acid is sourced from PubChem (CID 164979970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).