N,N-bis[(2-chloro-1,3-thiazol-5-yl)methyl]-1-(difluoromethyl)pyrazol-3-amine

C12H9Cl2F2N5S2 — CID 139295161

IUPACN,N-bis[(2-chloro-1,3-thiazol-5-yl)methyl]-1-(difluoromethyl)pyrazol-3-amine
SMILESFC(F)n1ccc(N(Cc2cnc(Cl)s2)Cc2cnc(Cl)s2)n1
InChIInChI=1S/C12H9Cl2F2N5S2/c13-10-17-3-7(22-10)5-20(6-8-4-18-11(14)23-8)9-1-2-21(19-9)12(15)16/h1-4,12H,5-6H2
InChIKeyFODZFMZOUYRSJI-UHFFFAOYSA-N
MW396.28 g/mol
LogP4.70
Rot. Bonds6

About N,N-bis[(2-chloro-1,3-thiazol-5-yl)methyl]-1-(difluoromethyl)pyrazol-3-amine

N,N-bis[(2-chloro-1,3-thiazol-5-yl)methyl]-1-(difluoromethyl)pyrazol-3-amine (PubChem CID 139295161) has the molecular formula C12H9Cl2F2N5S2 and a molecular weight of 396.28 g/mol. Its IUPAC name is N,N-bis[(2-chloro-1,3-thiazol-5-yl)methyl]-1-(difluoromethyl)pyrazol-3-amine.

Molecular Properties

Compound NameN,N-bis[(2-chloro-1,3-thiazol-5-yl)methyl]-1-(difluoromethyl)pyrazol-3-amine
PubChem CID139295161
Molecular FormulaC12H9Cl2F2N5S2
Molecular Weight396.28 g/mol
Exact Mass394.96
IUPAC NameN,N-bis[(2-chloro-1,3-thiazol-5-yl)methyl]-1-(difluoromethyl)pyrazol-3-amine
SMILESFC(F)n1ccc(N(Cc2cnc(Cl)s2)Cc2cnc(Cl)s2)n1
InChIInChI=1S/C12H9Cl2F2N5S2/c13-10-17-3-7(22-10)5-20(6-8-4-18-11(14)23-8)9-1-2-21(19-9)12(15)16/h1-4,12H,5-6H2
InChIKeyFODZFMZOUYRSJI-UHFFFAOYSA-N
XLogP4.70
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.28
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N,N-bis[(2-chloro-1,3-thiazol-5-yl)methyl]-1-(difluoromethyl)pyrazol-3-amine?
The IUPAC name of N,N-bis[(2-chloro-1,3-thiazol-5-yl)methyl]-1-(difluoromethyl)pyrazol-3-amine (CID 139295161) is N,N-bis[(2-chloro-1,3-thiazol-5-yl)methyl]-1-(difluoromethyl)pyrazol-3-amine.
What is the SMILES notation for N,N-bis[(2-chloro-1,3-thiazol-5-yl)methyl]-1-(difluoromethyl)pyrazol-3-amine?
The canonical SMILES for N,N-bis[(2-chloro-1,3-thiazol-5-yl)methyl]-1-(difluoromethyl)pyrazol-3-amine is FC(F)n1ccc(N(Cc2cnc(Cl)s2)Cc2cnc(Cl)s2)n1.
What is the InChIKey of N,N-bis[(2-chloro-1,3-thiazol-5-yl)methyl]-1-(difluoromethyl)pyrazol-3-amine?
The InChIKey is FODZFMZOUYRSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2F2N5S2/c13-10-17-3-7(22-10)5-20(6-8-4-18-11(14)23-8)9-1-2-21(19-9)12(15)16/h1-4,12H,5-6H2.
What are the key properties of N,N-bis[(2-chloro-1,3-thiazol-5-yl)methyl]-1-(difluoromethyl)pyrazol-3-amine?
N,N-bis[(2-chloro-1,3-thiazol-5-yl)methyl]-1-(difluoromethyl)pyrazol-3-amine has a molecular weight of 396.28 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[(2-chloro-1,3-thiazol-5-yl)methyl]-1-(difluoromethyl)pyrazol-3-amine is sourced from PubChem (CID 139295161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).