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

C26H25ClFN5O4 — CID 155255825

IUPAC4-[1-[[(6S)-5-[(3-chloro-4-fluorophenyl)carbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]-methylamino]cyclopropyl]benzoic acid
SMILESC[C@H]1Cn2ncc(C(=O)N(C)C3(c4ccc(C(=O)O)cc4)CC3)c2CN1C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C26H25ClFN5O4/c1-15-13-33-22(14-32(15)25(37)30-18-7-8-21(28)20(27)11-18)19(12-29-33)23(34)31(2)26(9-10-26)17-5-3-16(4-6-17)24(35)36/h3-8,11-12,15H,9-10,13-14H2,1-2H3,(H,30,37)(H,35,36)/t15-/m0/s1
InChIKeyPZRHYMZYRZXPLL-HNNXBMFYSA-N
MW525.97 g/mol
LogP4.57
Rot. Bonds5

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

4-[1-[[(6S)-5-[(3-chloro-4-fluorophenyl)carbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]-methylamino]cyclopropyl]benzoic acid (PubChem CID 155255825) has the molecular formula C26H25ClFN5O4 and a molecular weight of 525.97 g/mol. Its IUPAC name is 4-[1-[[(6S)-5-[(3-chloro-4-fluorophenyl)carbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]-methylamino]cyclopropyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[[(6S)-5-[(3-chloro-4-fluorophenyl)carbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]-methylamino]cyclopropyl]benzoic acid
PubChem CID155255825
Molecular FormulaC26H25ClFN5O4
Molecular Weight525.97 g/mol
Exact Mass525.16
IUPAC Name4-[1-[[(6S)-5-[(3-chloro-4-fluorophenyl)carbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]-methylamino]cyclopropyl]benzoic acid
SMILESC[C@H]1Cn2ncc(C(=O)N(C)C3(c4ccc(C(=O)O)cc4)CC3)c2CN1C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C26H25ClFN5O4/c1-15-13-33-22(14-32(15)25(37)30-18-7-8-21(28)20(27)11-18)19(12-29-33)23(34)31(2)26(9-10-26)17-5-3-16(4-6-17)24(35)36/h3-8,11-12,15H,9-10,13-14H2,1-2H3,(H,30,37)(H,35,36)/t15-/m0/s1
InChIKeyPZRHYMZYRZXPLL-HNNXBMFYSA-N
XLogP4.57
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.97
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[1-[[(6S)-5-[(3-chloro-4-fluorophenyl)carbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]-methylamino]cyclopropyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[(6S)-5-[(3-chloro-4-fluorophenyl)carbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]-methylamino]cyclopropyl]benzoic acid?
The IUPAC name of 4-[1-[[(6S)-5-[(3-chloro-4-fluorophenyl)carbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]-methylamino]cyclopropyl]benzoic acid (CID 155255825) is 4-[1-[[(6S)-5-[(3-chloro-4-fluorophenyl)carbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]-methylamino]cyclopropyl]benzoic acid.
What is the SMILES notation for 4-[1-[[(6S)-5-[(3-chloro-4-fluorophenyl)carbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]-methylamino]cyclopropyl]benzoic acid?
The canonical SMILES for 4-[1-[[(6S)-5-[(3-chloro-4-fluorophenyl)carbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]-methylamino]cyclopropyl]benzoic acid is C[C@H]1Cn2ncc(C(=O)N(C)C3(c4ccc(C(=O)O)cc4)CC3)c2CN1C(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 4-[1-[[(6S)-5-[(3-chloro-4-fluorophenyl)carbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]-methylamino]cyclopropyl]benzoic acid?
The InChIKey is PZRHYMZYRZXPLL-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H25ClFN5O4/c1-15-13-33-22(14-32(15)25(37)30-18-7-8-21(28)20(27)11-18)19(12-29-33)23(34)31(2)26(9-10-26)17-5-3-16(4-6-17)24(35)36/h3-8,11-12,15H,9-10,13-14H2,1-2H3,(H,30,37)(H,35,36)/t15-/m0/s1.
What are the key properties of 4-[1-[[(6S)-5-[(3-chloro-4-fluorophenyl)carbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]-methylamino]cyclopropyl]benzoic acid?
4-[1-[[(6S)-5-[(3-chloro-4-fluorophenyl)carbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]-methylamino]cyclopropyl]benzoic acid has a molecular weight of 525.97 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[(6S)-5-[(3-chloro-4-fluorophenyl)carbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]-methylamino]cyclopropyl]benzoic acid is sourced from PubChem (CID 155255825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).