N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(4-chloropyrazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine

C16H12Cl2FN7S — CID 19585112

IUPACN-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(4-chloropyrazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine
SMILESFc1cccc(Cl)c1Cn1ccc(Nc2nnc(Cn3cc(Cl)cn3)s2)n1
InChIInChI=1S/C16H12Cl2FN7S/c17-10-6-20-26(7-10)9-15-22-23-16(27-15)21-14-4-5-25(24-14)8-11-12(18)2-1-3-13(11)19/h1-7H,8-9H2,(H,21,23,24)
InChIKeyBWDTXQSEOKHUJR-UHFFFAOYSA-N
MW424.29 g/mol
LogP4.22
Rot. Bonds6

About N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(4-chloropyrazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine

N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(4-chloropyrazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine (PubChem CID 19585112) has the molecular formula C16H12Cl2FN7S and a molecular weight of 424.29 g/mol. Its IUPAC name is N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(4-chloropyrazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(4-chloropyrazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine
PubChem CID19585112
Molecular FormulaC16H12Cl2FN7S
Molecular Weight424.29 g/mol
Exact Mass423.02
IUPAC NameN-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(4-chloropyrazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine
SMILESFc1cccc(Cl)c1Cn1ccc(Nc2nnc(Cn3cc(Cl)cn3)s2)n1
InChIInChI=1S/C16H12Cl2FN7S/c17-10-6-20-26(7-10)9-15-22-23-16(27-15)21-14-4-5-25(24-14)8-11-12(18)2-1-3-13(11)19/h1-7H,8-9H2,(H,21,23,24)
InChIKeyBWDTXQSEOKHUJR-UHFFFAOYSA-N
XLogP4.22
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.29
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(4-chloropyrazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(4-chloropyrazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine (CID 19585112) is N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(4-chloropyrazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(4-chloropyrazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(4-chloropyrazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine is Fc1cccc(Cl)c1Cn1ccc(Nc2nnc(Cn3cc(Cl)cn3)s2)n1.
What is the InChIKey of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(4-chloropyrazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is BWDTXQSEOKHUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2FN7S/c17-10-6-20-26(7-10)9-15-22-23-16(27-15)21-14-4-5-25(24-14)8-11-12(18)2-1-3-13(11)19/h1-7H,8-9H2,(H,21,23,24).
What are the key properties of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(4-chloropyrazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine?
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(4-chloropyrazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 424.29 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(4-chloropyrazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 19585112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).