2-(2-adamantyl)-1-[1-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazol-3-yl]-3-cyclopropylguanidine

C29H31Cl2N5 — CID 118470409

IUPAC2-(2-adamantyl)-1-[1-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazol-3-yl]-3-cyclopropylguanidine
SMILESClc1ccc(-c2cc(N/C(=N\C3C4CC5CC(C4)CC3C5)NC3CC3)nn2-c2ccccc2Cl)cc1
InChIInChI=1S/C29H31Cl2N5/c30-22-7-5-19(6-8-22)26-16-27(35-36(26)25-4-2-1-3-24(25)31)33-29(32-23-9-10-23)34-28-20-12-17-11-18(14-20)15-21(28)13-17/h1-8,16-18,20-21,23,28H,9-15H2,(H2,32,33,34,35)
InChIKeySKBXMIINJSBELK-UHFFFAOYSA-N
MW520.51 g/mol
LogP7.19
Rot. Bonds5

About 2-(2-adamantyl)-1-[1-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazol-3-yl]-3-cyclopropylguanidine

2-(2-adamantyl)-1-[1-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazol-3-yl]-3-cyclopropylguanidine (PubChem CID 118470409) has the molecular formula C29H31Cl2N5 and a molecular weight of 520.51 g/mol. Its IUPAC name is 2-(2-adamantyl)-1-[1-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazol-3-yl]-3-cyclopropylguanidine.

Molecular Properties

Compound Name2-(2-adamantyl)-1-[1-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazol-3-yl]-3-cyclopropylguanidine
PubChem CID118470409
Molecular FormulaC29H31Cl2N5
Molecular Weight520.51 g/mol
Exact Mass519.20
IUPAC Name2-(2-adamantyl)-1-[1-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazol-3-yl]-3-cyclopropylguanidine
SMILESClc1ccc(-c2cc(N/C(=N\C3C4CC5CC(C4)CC3C5)NC3CC3)nn2-c2ccccc2Cl)cc1
InChIInChI=1S/C29H31Cl2N5/c30-22-7-5-19(6-8-22)26-16-27(35-36(26)25-4-2-1-3-24(25)31)33-29(32-23-9-10-23)34-28-20-12-17-11-18(14-20)15-21(28)13-17/h1-8,16-18,20-21,23,28H,9-15H2,(H2,32,33,34,35)
InChIKeySKBXMIINJSBELK-UHFFFAOYSA-N
XLogP7.19
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.51
LogP ≤ 57.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-adamantyl)-1-[1-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazol-3-yl]-3-cyclopropylguanidine?
The IUPAC name of 2-(2-adamantyl)-1-[1-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazol-3-yl]-3-cyclopropylguanidine (CID 118470409) is 2-(2-adamantyl)-1-[1-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazol-3-yl]-3-cyclopropylguanidine.
What is the SMILES notation for 2-(2-adamantyl)-1-[1-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazol-3-yl]-3-cyclopropylguanidine?
The canonical SMILES for 2-(2-adamantyl)-1-[1-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazol-3-yl]-3-cyclopropylguanidine is Clc1ccc(-c2cc(N/C(=N\C3C4CC5CC(C4)CC3C5)NC3CC3)nn2-c2ccccc2Cl)cc1.
What is the InChIKey of 2-(2-adamantyl)-1-[1-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazol-3-yl]-3-cyclopropylguanidine?
The InChIKey is SKBXMIINJSBELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31Cl2N5/c30-22-7-5-19(6-8-22)26-16-27(35-36(26)25-4-2-1-3-24(25)31)33-29(32-23-9-10-23)34-28-20-12-17-11-18(14-20)15-21(28)13-17/h1-8,16-18,20-21,23,28H,9-15H2,(H2,32,33,34,35).
What are the key properties of 2-(2-adamantyl)-1-[1-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazol-3-yl]-3-cyclopropylguanidine?
2-(2-adamantyl)-1-[1-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazol-3-yl]-3-cyclopropylguanidine has a molecular weight of 520.51 g/mol, XLogP of 7.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-adamantyl)-1-[1-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazol-3-yl]-3-cyclopropylguanidine is sourced from PubChem (CID 118470409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).