1-[(Z)-[6-(2-chlorophenyl)-3-methyl-2,5,6,7-tetrahydroindazol-4-ylidene]amino]-2-methylguanidine;hydrochloride

C16H20Cl2N6 — CID 135581645

IUPAC1-[(Z)-[6-(2-chlorophenyl)-3-methyl-2,5,6,7-tetrahydroindazol-4-ylidene]amino]-2-methylguanidine;hydrochloride
SMILESC/N=C(\N)N/N=C1/CC(c2ccccc2Cl)Cc2n[nH]c(C)c21.Cl
InChIInChI=1S/C16H19ClN6.ClH/c1-9-15-13(21-20-9)7-10(11-5-3-4-6-12(11)17)8-14(15)22-23-16(18)19-2;/h3-6,10H,7-8H2,1-2H3,(H,20,21)(H3,18,19,23);1H/b22-14-;
InChIKeyWEPYWOFIEBHWQJ-YDHFHHHVSA-N
MW367.28 g/mol
LogP2.76
Rot. Bonds2

About 1-[(Z)-[6-(2-chlorophenyl)-3-methyl-2,5,6,7-tetrahydroindazol-4-ylidene]amino]-2-methylguanidine;hydrochloride

1-[(Z)-[6-(2-chlorophenyl)-3-methyl-2,5,6,7-tetrahydroindazol-4-ylidene]amino]-2-methylguanidine;hydrochloride (PubChem CID 135581645) has the molecular formula C16H20Cl2N6 and a molecular weight of 367.28 g/mol. Its IUPAC name is 1-[(Z)-[6-(2-chlorophenyl)-3-methyl-2,5,6,7-tetrahydroindazol-4-ylidene]amino]-2-methylguanidine;hydrochloride.

Molecular Properties

Compound Name1-[(Z)-[6-(2-chlorophenyl)-3-methyl-2,5,6,7-tetrahydroindazol-4-ylidene]amino]-2-methylguanidine;hydrochloride
PubChem CID135581645
Molecular FormulaC16H20Cl2N6
Molecular Weight367.28 g/mol
Exact Mass366.11
IUPAC Name1-[(Z)-[6-(2-chlorophenyl)-3-methyl-2,5,6,7-tetrahydroindazol-4-ylidene]amino]-2-methylguanidine;hydrochloride
SMILESC/N=C(\N)N/N=C1/CC(c2ccccc2Cl)Cc2n[nH]c(C)c21.Cl
InChIInChI=1S/C16H19ClN6.ClH/c1-9-15-13(21-20-9)7-10(11-5-3-4-6-12(11)17)8-14(15)22-23-16(18)19-2;/h3-6,10H,7-8H2,1-2H3,(H,20,21)(H3,18,19,23);1H/b22-14-;
InChIKeyWEPYWOFIEBHWQJ-YDHFHHHVSA-N
XLogP2.76
TPSA91.45 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.28
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 1-[(Z)-[6-(2-chlorophenyl)-3-methyl-2,5,6,7-tetrahydroindazol-4-ylidene]amino]-2-methylguanidine;hydrochloride?
The IUPAC name of 1-[(Z)-[6-(2-chlorophenyl)-3-methyl-2,5,6,7-tetrahydroindazol-4-ylidene]amino]-2-methylguanidine;hydrochloride (CID 135581645) is 1-[(Z)-[6-(2-chlorophenyl)-3-methyl-2,5,6,7-tetrahydroindazol-4-ylidene]amino]-2-methylguanidine;hydrochloride.
What is the SMILES notation for 1-[(Z)-[6-(2-chlorophenyl)-3-methyl-2,5,6,7-tetrahydroindazol-4-ylidene]amino]-2-methylguanidine;hydrochloride?
The canonical SMILES for 1-[(Z)-[6-(2-chlorophenyl)-3-methyl-2,5,6,7-tetrahydroindazol-4-ylidene]amino]-2-methylguanidine;hydrochloride is C/N=C(\N)N/N=C1/CC(c2ccccc2Cl)Cc2n[nH]c(C)c21.Cl.
What is the InChIKey of 1-[(Z)-[6-(2-chlorophenyl)-3-methyl-2,5,6,7-tetrahydroindazol-4-ylidene]amino]-2-methylguanidine;hydrochloride?
The InChIKey is WEPYWOFIEBHWQJ-YDHFHHHVSA-N. The full InChI is InChI=1S/C16H19ClN6.ClH/c1-9-15-13(21-20-9)7-10(11-5-3-4-6-12(11)17)8-14(15)22-23-16(18)19-2;/h3-6,10H,7-8H2,1-2H3,(H,20,21)(H3,18,19,23);1H/b22-14-;.
What are the key properties of 1-[(Z)-[6-(2-chlorophenyl)-3-methyl-2,5,6,7-tetrahydroindazol-4-ylidene]amino]-2-methylguanidine;hydrochloride?
1-[(Z)-[6-(2-chlorophenyl)-3-methyl-2,5,6,7-tetrahydroindazol-4-ylidene]amino]-2-methylguanidine;hydrochloride has a molecular weight of 367.28 g/mol, XLogP of 2.76, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-[6-(2-chlorophenyl)-3-methyl-2,5,6,7-tetrahydroindazol-4-ylidene]amino]-2-methylguanidine;hydrochloride is sourced from PubChem (CID 135581645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).