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

C20H20ClFN8O2S — CID 51388487

IUPACN-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2S)-1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-yl]-1,3,4-thiadiazol-2-amine
SMILESCc1nn(C[C@H](C)c2nnc(Nc3ccn(Cc4c(F)cccc4Cl)n3)s2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C20H20ClFN8O2S/c1-11(9-29-13(3)18(30(31)32)12(2)26-29)19-24-25-20(33-19)23-17-7-8-28(27-17)10-14-15(21)5-4-6-16(14)22/h4-8,11H,9-10H2,1-3H3,(H,23,25,27)/t11-/m0/s1
InChIKeyFYMJULBYTRWOBK-NSHDSACASA-N
MW490.95 g/mol
LogP4.84
Rot. Bonds8

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

N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2S)-1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-yl]-1,3,4-thiadiazol-2-amine (PubChem CID 51388487) has the molecular formula C20H20ClFN8O2S and a molecular weight of 490.95 g/mol. Its IUPAC name is N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2S)-1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-yl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2S)-1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-yl]-1,3,4-thiadiazol-2-amine
PubChem CID51388487
Molecular FormulaC20H20ClFN8O2S
Molecular Weight490.95 g/mol
Exact Mass490.11
IUPAC NameN-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2S)-1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-yl]-1,3,4-thiadiazol-2-amine
SMILESCc1nn(C[C@H](C)c2nnc(Nc3ccn(Cc4c(F)cccc4Cl)n3)s2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C20H20ClFN8O2S/c1-11(9-29-13(3)18(30(31)32)12(2)26-29)19-24-25-20(33-19)23-17-7-8-28(27-17)10-14-15(21)5-4-6-16(14)22/h4-8,11H,9-10H2,1-3H3,(H,23,25,27)/t11-/m0/s1
InChIKeyFYMJULBYTRWOBK-NSHDSACASA-N
XLogP4.84
TPSA116.59 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.95
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[1-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
CID 19585438
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine;sulfuric acid
CID 90483055
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(1S)-1-(4-nitropyrazol-1-yl)propyl]-1,3,4-thiadiazol-2-amine
CID 51388393
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(1R)-1-(4-nitropyrazol-1-yl)propyl]-1,3,4-thiadiazol-2-amine
CID 51388394
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,3,4-thiadiazol-2-amine
CID 46945954
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(3-methylpyrazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine
CID 19584154
5-(4-bromo-1,5-dimethylpyrazol-3-yl)-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine
CID 19584145
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-1,3,4-thiadiazol-2-amine
CID 17023869
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19557865
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-(1,5-dimethylpyrazol-3-yl)-1,3,4-thiadiazol-2-amine
CID 19585490
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 19410356
N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19557844

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2S)-1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-yl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2S)-1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-yl]-1,3,4-thiadiazol-2-amine (CID 51388487) is N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2S)-1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-yl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2S)-1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-yl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2S)-1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-yl]-1,3,4-thiadiazol-2-amine is Cc1nn(C[C@H](C)c2nnc(Nc3ccn(Cc4c(F)cccc4Cl)n3)s2)c(C)c1[N+](=O)[O-].
What is the InChIKey of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2S)-1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-yl]-1,3,4-thiadiazol-2-amine?
The InChIKey is FYMJULBYTRWOBK-NSHDSACASA-N. The full InChI is InChI=1S/C20H20ClFN8O2S/c1-11(9-29-13(3)18(30(31)32)12(2)26-29)19-24-25-20(33-19)23-17-7-8-28(27-17)10-14-15(21)5-4-6-16(14)22/h4-8,11H,9-10H2,1-3H3,(H,23,25,27)/t11-/m0/s1.
What are the key properties of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2S)-1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-yl]-1,3,4-thiadiazol-2-amine?
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2S)-1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-yl]-1,3,4-thiadiazol-2-amine has a molecular weight of 490.95 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2S)-1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-yl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 51388487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).