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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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).