3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]propanamide

C18H21N5O — CID 135606750

IUPAC3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]propanamide
SMILESCc1n[nH]c(C)c1CCC(=O)N/N=C/c1c(C)[nH]c2ccccc12
InChIInChI=1S/C18H21N5O/c1-11-16(15-6-4-5-7-17(15)20-11)10-19-23-18(24)9-8-14-12(2)21-22-13(14)3/h4-7,10,20H,8-9H2,1-3H3,(H,21,22)(H,23,24)/b19-10+
InChIKeyHBQVINQUWDRMAP-VXLYETTFSA-N
MW323.40 g/mol
LogP2.90
Rot. Bonds5

About 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]propanamide

3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]propanamide (PubChem CID 135606750) has the molecular formula C18H21N5O and a molecular weight of 323.40 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]propanamide.

Molecular Properties

Compound Name3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]propanamide
PubChem CID135606750
Molecular FormulaC18H21N5O
Molecular Weight323.40 g/mol
Exact Mass323.17
IUPAC Name3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]propanamide
SMILESCc1n[nH]c(C)c1CCC(=O)N/N=C/c1c(C)[nH]c2ccccc12
InChIInChI=1S/C18H21N5O/c1-11-16(15-6-4-5-7-17(15)20-11)10-19-23-18(24)9-8-14-12(2)21-22-13(14)3/h4-7,10,20H,8-9H2,1-3H3,(H,21,22)(H,23,24)/b19-10+
InChIKeyHBQVINQUWDRMAP-VXLYETTFSA-N
XLogP2.90
TPSA85.93 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]propanamide?
The IUPAC name of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]propanamide (CID 135606750) is 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]propanamide.
What is the SMILES notation for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]propanamide?
The canonical SMILES for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]propanamide is Cc1n[nH]c(C)c1CCC(=O)N/N=C/c1c(C)[nH]c2ccccc12.
What is the InChIKey of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]propanamide?
The InChIKey is HBQVINQUWDRMAP-VXLYETTFSA-N. The full InChI is InChI=1S/C18H21N5O/c1-11-16(15-6-4-5-7-17(15)20-11)10-19-23-18(24)9-8-14-12(2)21-22-13(14)3/h4-7,10,20H,8-9H2,1-3H3,(H,21,22)(H,23,24)/b19-10+.
What are the key properties of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]propanamide?
3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]propanamide has a molecular weight of 323.40 g/mol, XLogP of 2.90, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]propanamide is sourced from PubChem (CID 135606750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).