5-(2-fluoro-6-methyl-4-propylphenyl)-6-isocyano-3-(2-methyl-4-pyridinyl)-1H-indazole

C24H21FN4 — CID 159196382

IUPAC5-(2-fluoro-6-methyl-4-propylphenyl)-6-isocyano-3-(2-methyl-4-pyridinyl)-1H-indazole
SMILES[C-]#[N+]c1cc2[nH]nc(-c3ccnc(C)c3)c2cc1-c1c(C)cc(CCC)cc1F
InChIInChI=1S/C24H21FN4/c1-5-6-16-9-14(2)23(20(25)11-16)18-12-19-22(13-21(18)26-4)28-29-24(19)17-7-8-27-15(3)10-17/h7-13H,5-6H2,1-3H3,(H,28,29)
InChIKeyKOSGAAQIJHZJMN-UHFFFAOYSA-N
MW384.46 g/mol
LogP6.55
Rot. Bonds4

About 5-(2-fluoro-6-methyl-4-propylphenyl)-6-isocyano-3-(2-methyl-4-pyridinyl)-1H-indazole

5-(2-fluoro-6-methyl-4-propylphenyl)-6-isocyano-3-(2-methyl-4-pyridinyl)-1H-indazole (PubChem CID 159196382) has the molecular formula C24H21FN4 and a molecular weight of 384.46 g/mol. Its IUPAC name is 5-(2-fluoro-6-methyl-4-propylphenyl)-6-isocyano-3-(2-methyl-4-pyridinyl)-1H-indazole.

Molecular Properties

Compound Name5-(2-fluoro-6-methyl-4-propylphenyl)-6-isocyano-3-(2-methyl-4-pyridinyl)-1H-indazole
PubChem CID159196382
Molecular FormulaC24H21FN4
Molecular Weight384.46 g/mol
Exact Mass384.18
IUPAC Name5-(2-fluoro-6-methyl-4-propylphenyl)-6-isocyano-3-(2-methyl-4-pyridinyl)-1H-indazole
SMILES[C-]#[N+]c1cc2[nH]nc(-c3ccnc(C)c3)c2cc1-c1c(C)cc(CCC)cc1F
InChIInChI=1S/C24H21FN4/c1-5-6-16-9-14(2)23(20(25)11-16)18-12-19-22(13-21(18)26-4)28-29-24(19)17-7-8-27-15(3)10-17/h7-13H,5-6H2,1-3H3,(H,28,29)
InChIKeyKOSGAAQIJHZJMN-UHFFFAOYSA-N
XLogP6.55
TPSA45.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.46
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

1-[4-[3-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-6-isocyano-1H-indazol-5-yl]-3-fluoro-5-methylphenyl]-N-methylmethanamine
CID 166518876
4-(4-fluoro-5-methyl-1H-pyrazol-3-yl)-2-methylpyridine
CID 163483905
1-[4-[5-(2,6-difluoro-4-propylphenyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]piperidin-4-ol
CID 158943505
6-[(4-fluorophenyl)methyl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
CID 136997173
6-[(3,5-difluorophenyl)methyl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
CID 137101301
3-[1-(azetidin-3-yl)pyrazol-4-yl]-5-(2,6-difluoro-4-propylphenyl)-1H-pyrazolo[3,4-c]pyridine
CID 157132062
6-[1-(4-fluorophenyl)propan-2-yl]-3-(2-methyl-4-pyridinyl)-1,8-dihydropyrazolo[4,5-g]quinolin-7-one
CID 137101107
5-[2-fluoro-6-methyl-4-(methylaminomethyl)phenyl]-3-thieno[3,2-c]pyridin-2-yl-1H-indazole-6-carbonitrile
CID 167237574
2-methyl-4-propylpyridine
CID 3358679
ethane;4-(6-isocyano-5-methyl-1H-indazol-3-yl)-1,2-thiazole
CID 158407742
6-[(2,4-difluorophenyl)methyl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
CID 137101337
4-[3-[3-fluoro-5-methyl-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]propyl]-1,3-oxazole
CID 159429824

Frequently Asked Questions

What is the IUPAC name of 5-(2-fluoro-6-methyl-4-propylphenyl)-6-isocyano-3-(2-methyl-4-pyridinyl)-1H-indazole?
The IUPAC name of 5-(2-fluoro-6-methyl-4-propylphenyl)-6-isocyano-3-(2-methyl-4-pyridinyl)-1H-indazole (CID 159196382) is 5-(2-fluoro-6-methyl-4-propylphenyl)-6-isocyano-3-(2-methyl-4-pyridinyl)-1H-indazole.
What is the SMILES notation for 5-(2-fluoro-6-methyl-4-propylphenyl)-6-isocyano-3-(2-methyl-4-pyridinyl)-1H-indazole?
The canonical SMILES for 5-(2-fluoro-6-methyl-4-propylphenyl)-6-isocyano-3-(2-methyl-4-pyridinyl)-1H-indazole is [C-]#[N+]c1cc2[nH]nc(-c3ccnc(C)c3)c2cc1-c1c(C)cc(CCC)cc1F.
What is the InChIKey of 5-(2-fluoro-6-methyl-4-propylphenyl)-6-isocyano-3-(2-methyl-4-pyridinyl)-1H-indazole?
The InChIKey is KOSGAAQIJHZJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4/c1-5-6-16-9-14(2)23(20(25)11-16)18-12-19-22(13-21(18)26-4)28-29-24(19)17-7-8-27-15(3)10-17/h7-13H,5-6H2,1-3H3,(H,28,29).
What are the key properties of 5-(2-fluoro-6-methyl-4-propylphenyl)-6-isocyano-3-(2-methyl-4-pyridinyl)-1H-indazole?
5-(2-fluoro-6-methyl-4-propylphenyl)-6-isocyano-3-(2-methyl-4-pyridinyl)-1H-indazole has a molecular weight of 384.46 g/mol, XLogP of 6.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluoro-6-methyl-4-propylphenyl)-6-isocyano-3-(2-methyl-4-pyridinyl)-1H-indazole is sourced from PubChem (CID 159196382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).