3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(Z)-(1,5-dimethylpyrazol-4-yl)methylideneamino]propanamide

C14H19ClN6O — CID 6388699

IUPAC3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(Z)-(1,5-dimethylpyrazol-4-yl)methylideneamino]propanamide
SMILESCc1nn(CCC(=O)N/N=C\c2cnn(C)c2C)c(C)c1Cl
InChIInChI=1S/C14H19ClN6O/c1-9-14(15)11(3)21(19-9)6-5-13(22)18-16-7-12-8-17-20(4)10(12)2/h7-8H,5-6H2,1-4H3,(H,18,22)/b16-7-
InChIKeyXRULVNNDCAWERY-APSNUPSMSA-N
MW322.80 g/mol
LogP1.74
Rot. Bonds5

About 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(Z)-(1,5-dimethylpyrazol-4-yl)methylideneamino]propanamide

3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(Z)-(1,5-dimethylpyrazol-4-yl)methylideneamino]propanamide (PubChem CID 6388699) has the molecular formula C14H19ClN6O and a molecular weight of 322.80 g/mol. Its IUPAC name is 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(Z)-(1,5-dimethylpyrazol-4-yl)methylideneamino]propanamide.

Molecular Properties

Compound Name3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(Z)-(1,5-dimethylpyrazol-4-yl)methylideneamino]propanamide
PubChem CID6388699
Molecular FormulaC14H19ClN6O
Molecular Weight322.80 g/mol
Exact Mass322.13
IUPAC Name3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(Z)-(1,5-dimethylpyrazol-4-yl)methylideneamino]propanamide
SMILESCc1nn(CCC(=O)N/N=C\c2cnn(C)c2C)c(C)c1Cl
InChIInChI=1S/C14H19ClN6O/c1-9-14(15)11(3)21(19-9)6-5-13(22)18-16-7-12-8-17-20(4)10(12)2/h7-8H,5-6H2,1-4H3,(H,18,22)/b16-7-
InChIKeyXRULVNNDCAWERY-APSNUPSMSA-N
XLogP1.74
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.80
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(Z)-(1,5-dimethylpyrazol-4-yl)methylideneamino]propanamide?
The IUPAC name of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(Z)-(1,5-dimethylpyrazol-4-yl)methylideneamino]propanamide (CID 6388699) is 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(Z)-(1,5-dimethylpyrazol-4-yl)methylideneamino]propanamide.
What is the SMILES notation for 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(Z)-(1,5-dimethylpyrazol-4-yl)methylideneamino]propanamide?
The canonical SMILES for 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(Z)-(1,5-dimethylpyrazol-4-yl)methylideneamino]propanamide is Cc1nn(CCC(=O)N/N=C\c2cnn(C)c2C)c(C)c1Cl.
What is the InChIKey of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(Z)-(1,5-dimethylpyrazol-4-yl)methylideneamino]propanamide?
The InChIKey is XRULVNNDCAWERY-APSNUPSMSA-N. The full InChI is InChI=1S/C14H19ClN6O/c1-9-14(15)11(3)21(19-9)6-5-13(22)18-16-7-12-8-17-20(4)10(12)2/h7-8H,5-6H2,1-4H3,(H,18,22)/b16-7-.
What are the key properties of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(Z)-(1,5-dimethylpyrazol-4-yl)methylideneamino]propanamide?
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(Z)-(1,5-dimethylpyrazol-4-yl)methylideneamino]propanamide has a molecular weight of 322.80 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(Z)-(1,5-dimethylpyrazol-4-yl)methylideneamino]propanamide is sourced from PubChem (CID 6388699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).