2-[1-(4-chloro-3-methylphenyl)pyrazol-4-yl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)propanamide;1-cyclopropyl-N-methylethanimine;propane

C28H39ClN6O — CID 176713809

IUPAC2-[1-(4-chloro-3-methylphenyl)pyrazol-4-yl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)propanamide;1-cyclopropyl-N-methylethanimine;propane
SMILESC/N=C(\C)C1CC1.CCC.Cc1cc(-n2cc(C(C)C(=O)Nc3cc(C4CC4)[nH]n3)cn2)ccc1Cl
InChIInChI=1S/C19H20ClN5O.C6H11N.C3H8/c1-11-7-15(5-6-16(11)20)25-10-14(9-21-25)12(2)19(26)22-18-8-17(23-24-18)13-3-4-13;1-5(7-2)6-3-4-6;1-3-2/h5-10,12-13H,3-4H2,1-2H3,(H2,22,23,24,26);6H,3-4H2,1-2H3;3H2,1-2H3/b;7-5+;
InChIKeyJRUTZQBRFHSIBJ-QVSSGMAGSA-N
MW511.11 g/mol
LogP7.08
Rot. Bonds6

About 2-[1-(4-chloro-3-methylphenyl)pyrazol-4-yl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)propanamide;1-cyclopropyl-N-methylethanimine;propane

2-[1-(4-chloro-3-methylphenyl)pyrazol-4-yl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)propanamide;1-cyclopropyl-N-methylethanimine;propane (PubChem CID 176713809) has the molecular formula C28H39ClN6O and a molecular weight of 511.11 g/mol. Its IUPAC name is 2-[1-(4-chloro-3-methylphenyl)pyrazol-4-yl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)propanamide;1-cyclopropyl-N-methylethanimine;propane.

Molecular Properties

Compound Name2-[1-(4-chloro-3-methylphenyl)pyrazol-4-yl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)propanamide;1-cyclopropyl-N-methylethanimine;propane
PubChem CID176713809
Molecular FormulaC28H39ClN6O
Molecular Weight511.11 g/mol
Exact Mass510.29
IUPAC Name2-[1-(4-chloro-3-methylphenyl)pyrazol-4-yl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)propanamide;1-cyclopropyl-N-methylethanimine;propane
SMILESC/N=C(\C)C1CC1.CCC.Cc1cc(-n2cc(C(C)C(=O)Nc3cc(C4CC4)[nH]n3)cn2)ccc1Cl
InChIInChI=1S/C19H20ClN5O.C6H11N.C3H8/c1-11-7-15(5-6-16(11)20)25-10-14(9-21-25)12(2)19(26)22-18-8-17(23-24-18)13-3-4-13;1-5(7-2)6-3-4-6;1-3-2/h5-10,12-13H,3-4H2,1-2H3,(H2,22,23,24,26);6H,3-4H2,1-2H3;3H2,1-2H3/b;7-5+;
InChIKeyJRUTZQBRFHSIBJ-QVSSGMAGSA-N
XLogP7.08
TPSA87.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.11
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chloro-3-methylphenyl)pyrazol-4-yl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)propanamide;1-cyclopropyl-N-methylethanimine;propane?
The IUPAC name of 2-[1-(4-chloro-3-methylphenyl)pyrazol-4-yl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)propanamide;1-cyclopropyl-N-methylethanimine;propane (CID 176713809) is 2-[1-(4-chloro-3-methylphenyl)pyrazol-4-yl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)propanamide;1-cyclopropyl-N-methylethanimine;propane.
What is the SMILES notation for 2-[1-(4-chloro-3-methylphenyl)pyrazol-4-yl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)propanamide;1-cyclopropyl-N-methylethanimine;propane?
The canonical SMILES for 2-[1-(4-chloro-3-methylphenyl)pyrazol-4-yl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)propanamide;1-cyclopropyl-N-methylethanimine;propane is C/N=C(\C)C1CC1.CCC.Cc1cc(-n2cc(C(C)C(=O)Nc3cc(C4CC4)[nH]n3)cn2)ccc1Cl.
What is the InChIKey of 2-[1-(4-chloro-3-methylphenyl)pyrazol-4-yl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)propanamide;1-cyclopropyl-N-methylethanimine;propane?
The InChIKey is JRUTZQBRFHSIBJ-QVSSGMAGSA-N. The full InChI is InChI=1S/C19H20ClN5O.C6H11N.C3H8/c1-11-7-15(5-6-16(11)20)25-10-14(9-21-25)12(2)19(26)22-18-8-17(23-24-18)13-3-4-13;1-5(7-2)6-3-4-6;1-3-2/h5-10,12-13H,3-4H2,1-2H3,(H2,22,23,24,26);6H,3-4H2,1-2H3;3H2,1-2H3/b;7-5+;.
What are the key properties of 2-[1-(4-chloro-3-methylphenyl)pyrazol-4-yl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)propanamide;1-cyclopropyl-N-methylethanimine;propane?
2-[1-(4-chloro-3-methylphenyl)pyrazol-4-yl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)propanamide;1-cyclopropyl-N-methylethanimine;propane has a molecular weight of 511.11 g/mol, XLogP of 7.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chloro-3-methylphenyl)pyrazol-4-yl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)propanamide;1-cyclopropyl-N-methylethanimine;propane is sourced from PubChem (CID 176713809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).