[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(2-nitrophenyl)methanone

C24H23FN6O4 — CID 42874618

IUPAC[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(2-nitrophenyl)methanone
SMILESO=C(c1ccccc1[N+](=O)[O-])N1CCc2[nH]nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c2C1
InChIInChI=1S/C24H23FN6O4/c25-16-5-7-17(8-6-16)28-11-13-29(14-12-28)24(33)22-19-15-30(10-9-20(19)26-27-22)23(32)18-3-1-2-4-21(18)31(34)35/h1-8H,9-15H2,(H,26,27)
InChIKeySYNJOEIPULSCQY-UHFFFAOYSA-N
MW478.48 g/mol
LogP2.62
Rot. Bonds4

About [3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(2-nitrophenyl)methanone

[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(2-nitrophenyl)methanone (PubChem CID 42874618) has the molecular formula C24H23FN6O4 and a molecular weight of 478.48 g/mol. Its IUPAC name is [3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(2-nitrophenyl)methanone.

Molecular Properties

Compound Name[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(2-nitrophenyl)methanone
PubChem CID42874618
Molecular FormulaC24H23FN6O4
Molecular Weight478.48 g/mol
Exact Mass478.18
IUPAC Name[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(2-nitrophenyl)methanone
SMILESO=C(c1ccccc1[N+](=O)[O-])N1CCc2[nH]nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c2C1
InChIInChI=1S/C24H23FN6O4/c25-16-5-7-17(8-6-16)28-11-13-29(14-12-28)24(33)22-19-15-30(10-9-20(19)26-27-22)23(32)18-3-1-2-4-21(18)31(34)35/h1-8H,9-15H2,(H,26,27)
InChIKeySYNJOEIPULSCQY-UHFFFAOYSA-N
XLogP2.62
TPSA115.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.48
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(2-nitrophenyl)methanone?
The IUPAC name of [3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(2-nitrophenyl)methanone (CID 42874618) is [3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(2-nitrophenyl)methanone.
What is the SMILES notation for [3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(2-nitrophenyl)methanone?
The canonical SMILES for [3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(2-nitrophenyl)methanone is O=C(c1ccccc1[N+](=O)[O-])N1CCc2[nH]nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c2C1.
What is the InChIKey of [3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(2-nitrophenyl)methanone?
The InChIKey is SYNJOEIPULSCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN6O4/c25-16-5-7-17(8-6-16)28-11-13-29(14-12-28)24(33)22-19-15-30(10-9-20(19)26-27-22)23(32)18-3-1-2-4-21(18)31(34)35/h1-8H,9-15H2,(H,26,27).
What are the key properties of [3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(2-nitrophenyl)methanone?
[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(2-nitrophenyl)methanone has a molecular weight of 478.48 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(2-nitrophenyl)methanone is sourced from PubChem (CID 42874618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).