N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-1,3-dimethyl-N-[methyl(methylidene)-λ4-sulfanyl]indazol-5-amine

C22H23F2N5S — CID 145238663

IUPACN-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-1,3-dimethyl-N-[methyl(methylidene)-λ4-sulfanyl]indazol-5-amine
SMILESC=S(C)N(Cc1ccc(C2=NN=C(C(F)F)C2)cc1)c1ccc2c(c1)c(C)nn2C
InChIInChI=1S/C22H23F2N5S/c1-14-18-11-17(9-10-21(18)28(2)27-14)29(30(3)4)13-15-5-7-16(8-6-15)19-12-20(22(23)24)26-25-19/h5-11,22H,3,12-13H2,1-2,4H3
InChIKeyNBWBFOKSSIJZNS-UHFFFAOYSA-N
MW427.52 g/mol
LogP4.95
Rot. Bonds6

About N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-1,3-dimethyl-N-[methyl(methylidene)-λ4-sulfanyl]indazol-5-amine

N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-1,3-dimethyl-N-[methyl(methylidene)-λ4-sulfanyl]indazol-5-amine (PubChem CID 145238663) has the molecular formula C22H23F2N5S and a molecular weight of 427.52 g/mol. Its IUPAC name is N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-1,3-dimethyl-N-[methyl(methylidene)-λ4-sulfanyl]indazol-5-amine.

Molecular Properties

Compound NameN-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-1,3-dimethyl-N-[methyl(methylidene)-λ4-sulfanyl]indazol-5-amine
PubChem CID145238663
Molecular FormulaC22H23F2N5S
Molecular Weight427.52 g/mol
Exact Mass427.16
IUPAC NameN-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-1,3-dimethyl-N-[methyl(methylidene)-λ4-sulfanyl]indazol-5-amine
SMILESC=S(C)N(Cc1ccc(C2=NN=C(C(F)F)C2)cc1)c1ccc2c(c1)c(C)nn2C
InChIInChI=1S/C22H23F2N5S/c1-14-18-11-17(9-10-21(18)28(2)27-14)29(30(3)4)13-15-5-7-16(8-6-15)19-12-20(22(23)24)26-25-19/h5-11,22H,3,12-13H2,1-2,4H3
InChIKeyNBWBFOKSSIJZNS-UHFFFAOYSA-N
XLogP4.95
TPSA45.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2,2-Difluoroethyl)-3-phenylindazole
CID 118568941
3-Phenyl-1-(2,2,2-trifluoroethyl)indazole
CID 118568942
4-p-Tolyl-7-trifluoromethyl-1,2-dihydro-3,9,9a-triaza-fluorene 9-oxide
CID 24979717
4-p-Tolyl-7-trifluoromethyl-1,2-dihydro-3,9,9a-triaza-fluorene
CID 25161740
3-Methyl-1-[2-[2-(3-methylindazol-1-yl)ethyldiselanyl]ethyl]indazole
CID 172447189
1-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]indazol-5-amine
CID 59514140
3-Phenyl-1-(4-(trifluoromethyl)benzyl)-1H-indazole
CID 118326025
2-[(1R)-2,2-difluorocyclopropyl]-N-[(1-methylindazol-6-yl)methyl]aniline
CID 177700579
2-(2,3-Dimethylphenyl)-6,7-dimethyl-3-(trifluoromethyl)indazole
CID 146163092
Benzyl-3-(4-methylphenyl)-1h-indazole
CID 9944106
2-(4-Methylbenzyl)-3-(4-methylphenyl)-2H-indazole
CID 11515150
2-Benzyl-3-(4-methylphenyl)-2H-indazole
CID 11522253

Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-1,3-dimethyl-N-[methyl(methylidene)-λ4-sulfanyl]indazol-5-amine?
The IUPAC name of N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-1,3-dimethyl-N-[methyl(methylidene)-λ4-sulfanyl]indazol-5-amine (CID 145238663) is N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-1,3-dimethyl-N-[methyl(methylidene)-λ4-sulfanyl]indazol-5-amine.
What is the SMILES notation for N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-1,3-dimethyl-N-[methyl(methylidene)-λ4-sulfanyl]indazol-5-amine?
The canonical SMILES for N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-1,3-dimethyl-N-[methyl(methylidene)-λ4-sulfanyl]indazol-5-amine is C=S(C)N(Cc1ccc(C2=NN=C(C(F)F)C2)cc1)c1ccc2c(c1)c(C)nn2C.
What is the InChIKey of N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-1,3-dimethyl-N-[methyl(methylidene)-λ4-sulfanyl]indazol-5-amine?
The InChIKey is NBWBFOKSSIJZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N5S/c1-14-18-11-17(9-10-21(18)28(2)27-14)29(30(3)4)13-15-5-7-16(8-6-15)19-12-20(22(23)24)26-25-19/h5-11,22H,3,12-13H2,1-2,4H3.
What are the key properties of N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-1,3-dimethyl-N-[methyl(methylidene)-λ4-sulfanyl]indazol-5-amine?
N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-1,3-dimethyl-N-[methyl(methylidene)-λ4-sulfanyl]indazol-5-amine has a molecular weight of 427.52 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-1,3-dimethyl-N-[methyl(methylidene)-λ4-sulfanyl]indazol-5-amine is sourced from PubChem (CID 145238663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).