N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[1-(5-methyl-3-nitropyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine

C18H17ClN8O2S — CID 17025017

IUPACN-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[1-(5-methyl-3-nitropyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
SMILESCc1cc([N+](=O)[O-])nn1C(C)c1nnc(Nc2ccn(Cc3ccccc3Cl)n2)s1
InChIInChI=1S/C18H17ClN8O2S/c1-11-9-16(27(28)29)24-26(11)12(2)17-21-22-18(30-17)20-15-7-8-25(23-15)10-13-5-3-4-6-14(13)19/h3-9,12H,10H2,1-2H3,(H,20,22,23)
InChIKeyCGQGXTYRZORXPW-UHFFFAOYSA-N
MW444.91 g/mol
LogP4.20
Rot. Bonds7

About N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[1-(5-methyl-3-nitropyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine

N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[1-(5-methyl-3-nitropyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine (PubChem CID 17025017) has the molecular formula C18H17ClN8O2S and a molecular weight of 444.91 g/mol. Its IUPAC name is N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[1-(5-methyl-3-nitropyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[1-(5-methyl-3-nitropyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
PubChem CID17025017
Molecular FormulaC18H17ClN8O2S
Molecular Weight444.91 g/mol
Exact Mass444.09
IUPAC NameN-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[1-(5-methyl-3-nitropyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
SMILESCc1cc([N+](=O)[O-])nn1C(C)c1nnc(Nc2ccn(Cc3ccccc3Cl)n2)s1
InChIInChI=1S/C18H17ClN8O2S/c1-11-9-16(27(28)29)24-26(11)12(2)17-21-22-18(30-17)20-15-7-8-25(23-15)10-13-5-3-4-6-14(13)19/h3-9,12H,10H2,1-2H3,(H,20,22,23)
InChIKeyCGQGXTYRZORXPW-UHFFFAOYSA-N
XLogP4.20
TPSA116.59 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.91
LogP ≤ 54.20
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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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[1-(5-methyl-3-nitropyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[1-(5-methyl-3-nitropyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine (CID 17025017) is N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[1-(5-methyl-3-nitropyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[1-(5-methyl-3-nitropyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[1-(5-methyl-3-nitropyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine is Cc1cc([N+](=O)[O-])nn1C(C)c1nnc(Nc2ccn(Cc3ccccc3Cl)n2)s1.
What is the InChIKey of N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[1-(5-methyl-3-nitropyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is CGQGXTYRZORXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN8O2S/c1-11-9-16(27(28)29)24-26(11)12(2)17-21-22-18(30-17)20-15-7-8-25(23-15)10-13-5-3-4-6-14(13)19/h3-9,12H,10H2,1-2H3,(H,20,22,23).
What are the key properties of N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[1-(5-methyl-3-nitropyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine?
N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[1-(5-methyl-3-nitropyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 444.91 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[1-(5-methyl-3-nitropyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 17025017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).