2-[9-amino-1-(cyclopropylmethyl)-3-(4-fluorophenyl)-10H-pyrazolo[5,4-f][1,5]diazonin-7-yl]-4,5,6,7-tetrahydro-1H-indazol-3-one

C25H26FN7O — CID 137305537

IUPAC2-[9-amino-1-(cyclopropylmethyl)-3-(4-fluorophenyl)-10H-pyrazolo[5,4-f][1,5]diazonin-7-yl]-4,5,6,7-tetrahydro-1H-indazol-3-one
SMILESNc1cc(-n2[nH]c3c(c2=O)CCCC3)nccc2c(-c3ccc(F)cc3)nn(CC3CC3)c2[nH]1
InChIInChI=1S/C25H26FN7O/c26-17-9-7-16(8-10-17)23-19-11-12-28-22(33-25(34)18-3-1-2-4-20(18)30-33)13-21(27)29-24(19)32(31-23)14-15-5-6-15/h7-13,15,29-30H,1-6,14,27H2/b12-11-,21-13-,28-22+
InChIKeyQVIISUHCEMPATQ-NDZIWBFBSA-N
MW459.53 g/mol
LogP4.04
Rot. Bonds4

About 2-[9-amino-1-(cyclopropylmethyl)-3-(4-fluorophenyl)-10H-pyrazolo[5,4-f][1,5]diazonin-7-yl]-4,5,6,7-tetrahydro-1H-indazol-3-one

2-[9-amino-1-(cyclopropylmethyl)-3-(4-fluorophenyl)-10H-pyrazolo[5,4-f][1,5]diazonin-7-yl]-4,5,6,7-tetrahydro-1H-indazol-3-one (PubChem CID 137305537) has the molecular formula C25H26FN7O and a molecular weight of 459.53 g/mol. Its IUPAC name is 2-[9-amino-1-(cyclopropylmethyl)-3-(4-fluorophenyl)-10H-pyrazolo[5,4-f][1,5]diazonin-7-yl]-4,5,6,7-tetrahydro-1H-indazol-3-one.

Molecular Properties

Compound Name2-[9-amino-1-(cyclopropylmethyl)-3-(4-fluorophenyl)-10H-pyrazolo[5,4-f][1,5]diazonin-7-yl]-4,5,6,7-tetrahydro-1H-indazol-3-one
PubChem CID137305537
Molecular FormulaC25H26FN7O
Molecular Weight459.53 g/mol
Exact Mass459.22
IUPAC Name2-[9-amino-1-(cyclopropylmethyl)-3-(4-fluorophenyl)-10H-pyrazolo[5,4-f][1,5]diazonin-7-yl]-4,5,6,7-tetrahydro-1H-indazol-3-one
SMILESNc1cc(-n2[nH]c3c(c2=O)CCCC3)nccc2c(-c3ccc(F)cc3)nn(CC3CC3)c2[nH]1
InChIInChI=1S/C25H26FN7O/c26-17-9-7-16(8-10-17)23-19-11-12-28-22(33-25(34)18-3-1-2-4-20(18)30-33)13-21(27)29-24(19)32(31-23)14-15-5-6-15/h7-13,15,29-30H,1-6,14,27H2/b12-11-,21-13-,28-22+
InChIKeyQVIISUHCEMPATQ-NDZIWBFBSA-N
XLogP4.04
TPSA110.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[9-amino-1-(cyclopropylmethyl)-3-(4-fluorophenyl)-10H-pyrazolo[5,4-f][1,5]diazonin-7-yl]-4,5,6,7-tetrahydro-1H-indazol-3-one?
The IUPAC name of 2-[9-amino-1-(cyclopropylmethyl)-3-(4-fluorophenyl)-10H-pyrazolo[5,4-f][1,5]diazonin-7-yl]-4,5,6,7-tetrahydro-1H-indazol-3-one (CID 137305537) is 2-[9-amino-1-(cyclopropylmethyl)-3-(4-fluorophenyl)-10H-pyrazolo[5,4-f][1,5]diazonin-7-yl]-4,5,6,7-tetrahydro-1H-indazol-3-one.
What is the SMILES notation for 2-[9-amino-1-(cyclopropylmethyl)-3-(4-fluorophenyl)-10H-pyrazolo[5,4-f][1,5]diazonin-7-yl]-4,5,6,7-tetrahydro-1H-indazol-3-one?
The canonical SMILES for 2-[9-amino-1-(cyclopropylmethyl)-3-(4-fluorophenyl)-10H-pyrazolo[5,4-f][1,5]diazonin-7-yl]-4,5,6,7-tetrahydro-1H-indazol-3-one is Nc1cc(-n2[nH]c3c(c2=O)CCCC3)nccc2c(-c3ccc(F)cc3)nn(CC3CC3)c2[nH]1.
What is the InChIKey of 2-[9-amino-1-(cyclopropylmethyl)-3-(4-fluorophenyl)-10H-pyrazolo[5,4-f][1,5]diazonin-7-yl]-4,5,6,7-tetrahydro-1H-indazol-3-one?
The InChIKey is QVIISUHCEMPATQ-NDZIWBFBSA-N. The full InChI is InChI=1S/C25H26FN7O/c26-17-9-7-16(8-10-17)23-19-11-12-28-22(33-25(34)18-3-1-2-4-20(18)30-33)13-21(27)29-24(19)32(31-23)14-15-5-6-15/h7-13,15,29-30H,1-6,14,27H2/b12-11-,21-13-,28-22+.
What are the key properties of 2-[9-amino-1-(cyclopropylmethyl)-3-(4-fluorophenyl)-10H-pyrazolo[5,4-f][1,5]diazonin-7-yl]-4,5,6,7-tetrahydro-1H-indazol-3-one?
2-[9-amino-1-(cyclopropylmethyl)-3-(4-fluorophenyl)-10H-pyrazolo[5,4-f][1,5]diazonin-7-yl]-4,5,6,7-tetrahydro-1H-indazol-3-one has a molecular weight of 459.53 g/mol, XLogP of 4.04, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-amino-1-(cyclopropylmethyl)-3-(4-fluorophenyl)-10H-pyrazolo[5,4-f][1,5]diazonin-7-yl]-4,5,6,7-tetrahydro-1H-indazol-3-one is sourced from PubChem (CID 137305537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).