1-(4-methylphenyl)-5-(morpholin-4-ylmethylideneamino)pyrazole-4-carbonitrile

C16H17N5O — CID 918470

IUPAC1-(4-methylphenyl)-5-(morpholin-4-ylmethylideneamino)pyrazole-4-carbonitrile
SMILESCc1ccc(-n2ncc(C#N)c2N=CN2CCOCC2)cc1
InChIInChI=1S/C16H17N5O/c1-13-2-4-15(5-3-13)21-16(14(10-17)11-19-21)18-12-20-6-8-22-9-7-20/h2-5,11-12H,6-9H2,1H3
InChIKeyJTYCUTQDCSENAQ-UHFFFAOYSA-N
MW295.35 g/mol
LogP2.04
Rot. Bonds3

About 1-(4-methylphenyl)-5-(morpholin-4-ylmethylideneamino)pyrazole-4-carbonitrile

1-(4-methylphenyl)-5-(morpholin-4-ylmethylideneamino)pyrazole-4-carbonitrile (PubChem CID 918470) has the molecular formula C16H17N5O and a molecular weight of 295.35 g/mol. Its IUPAC name is 1-(4-methylphenyl)-5-(morpholin-4-ylmethylideneamino)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-(4-methylphenyl)-5-(morpholin-4-ylmethylideneamino)pyrazole-4-carbonitrile
PubChem CID918470
Molecular FormulaC16H17N5O
Molecular Weight295.35 g/mol
Exact Mass295.14
IUPAC Name1-(4-methylphenyl)-5-(morpholin-4-ylmethylideneamino)pyrazole-4-carbonitrile
SMILESCc1ccc(-n2ncc(C#N)c2N=CN2CCOCC2)cc1
InChIInChI=1S/C16H17N5O/c1-13-2-4-15(5-3-13)21-16(14(10-17)11-19-21)18-12-20-6-8-22-9-7-20/h2-5,11-12H,6-9H2,1H3
InChIKeyJTYCUTQDCSENAQ-UHFFFAOYSA-N
XLogP2.04
TPSA66.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-Amino-1-(p-tolyl)pyrazole-4-carbonitrile
CID 2800424
(R)-2-Benzyl-7-phenyl-5-propoxy-2,7-dihydro-3H-imidazo[1,2-c]pyrazolo[4,3-e]pyrimidine
CID 15667142
1-(4-methylphenyl)-5-[(4-morpholinylmethylene)amino]-1H-pyrazole-4-carbonitrile
CID 9587674
N-(4-cyano-1-phenyl-1H-pyrazol-5-yl)-2-morpholinoacetamide
CID 2816578
(S)-2-Benzyl-7-phenyl-5-propoxy-2,7-dihydro-3H-imidazo[1,2-c]pyrazolo[4,3-e]pyrimidine
CID 15667141
(2R,3R)-2-Methyl-3,7-diphenyl-5-propoxy-2,7-dihydro-3H-imidazo[1,2-c]pyrazolo[4,3-e]pyrimidine
CID 15667144
5-{[(4-methyl-1-piperazinyl)methylene]amino}-1-phenyl-1H-pyrazole-4-carbonitrile
CID 9587713
1-benzyl-5-[(4-morpholinylmethylene)amino]-1H-pyrazole-4-carbonitrile
CID 9587717
2,7-dihydro-7-phenyl-2-(phenylmethyl)-5-propoxy-3H-imidazo(1,2-c)pyrazolo(4,3-e)pyrimidine
CID 131694
2-Methyl-3,6-diphenyl-4-propoxy-2,6-dihydro-3H-1,3a,5,6,7-pentaaza-as-indacene
CID 15667143
N'-[4-cyano-2-(4-methylphenyl)pyrazol-3-yl]-N,N-dimethylmethanimidamide
CID 9554296
N-butyl-N'-[4-cyano-1-(4-methylphenyl)-1H-pyrazol-5-yl]-N-methylimidoformamide
CID 9587672

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-5-(morpholin-4-ylmethylideneamino)pyrazole-4-carbonitrile?
The IUPAC name of 1-(4-methylphenyl)-5-(morpholin-4-ylmethylideneamino)pyrazole-4-carbonitrile (CID 918470) is 1-(4-methylphenyl)-5-(morpholin-4-ylmethylideneamino)pyrazole-4-carbonitrile.
What is the SMILES notation for 1-(4-methylphenyl)-5-(morpholin-4-ylmethylideneamino)pyrazole-4-carbonitrile?
The canonical SMILES for 1-(4-methylphenyl)-5-(morpholin-4-ylmethylideneamino)pyrazole-4-carbonitrile is Cc1ccc(-n2ncc(C#N)c2N=CN2CCOCC2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-5-(morpholin-4-ylmethylideneamino)pyrazole-4-carbonitrile?
The InChIKey is JTYCUTQDCSENAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O/c1-13-2-4-15(5-3-13)21-16(14(10-17)11-19-21)18-12-20-6-8-22-9-7-20/h2-5,11-12H,6-9H2,1H3.
What are the key properties of 1-(4-methylphenyl)-5-(morpholin-4-ylmethylideneamino)pyrazole-4-carbonitrile?
1-(4-methylphenyl)-5-(morpholin-4-ylmethylideneamino)pyrazole-4-carbonitrile has a molecular weight of 295.35 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-5-(morpholin-4-ylmethylideneamino)pyrazole-4-carbonitrile is sourced from PubChem (CID 918470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).