4-chloro-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1-methylpyrazole-3-carboxamide

C16H20ClN5O2 — CID 135804473

IUPAC4-chloro-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1-methylpyrazole-3-carboxamide
SMILESCCN(CC)c1ccc(/C=N/NC(=O)c2nn(C)cc2Cl)c(O)c1
InChIInChI=1S/C16H20ClN5O2/c1-4-22(5-2)12-7-6-11(14(23)8-12)9-18-19-16(24)15-13(17)10-21(3)20-15/h6-10,23H,4-5H2,1-3H3,(H,19,24)/b18-9+
InChIKeyTWVSUVUIBLKXNC-GIJQJNRQSA-N
MW349.82 g/mol
LogP2.39
Rot. Bonds6

About 4-chloro-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1-methylpyrazole-3-carboxamide

4-chloro-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1-methylpyrazole-3-carboxamide (PubChem CID 135804473) has the molecular formula C16H20ClN5O2 and a molecular weight of 349.82 g/mol. Its IUPAC name is 4-chloro-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1-methylpyrazole-3-carboxamide
PubChem CID135804473
Molecular FormulaC16H20ClN5O2
Molecular Weight349.82 g/mol
Exact Mass349.13
IUPAC Name4-chloro-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1-methylpyrazole-3-carboxamide
SMILESCCN(CC)c1ccc(/C=N/NC(=O)c2nn(C)cc2Cl)c(O)c1
InChIInChI=1S/C16H20ClN5O2/c1-4-22(5-2)12-7-6-11(14(23)8-12)9-18-19-16(24)15-13(17)10-21(3)20-15/h6-10,23H,4-5H2,1-3H3,(H,19,24)/b18-9+
InChIKeyTWVSUVUIBLKXNC-GIJQJNRQSA-N
XLogP2.39
TPSA82.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-hydroxybenzamide
CID 135716285
N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3,5-dihydroxybenzamide
CID 135472599
N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-4-fluorobenzamide
CID 135642474
N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]pyridine-2-carboxamide
CID 847592
N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]pyridine-4-carboxamide;hydrate
CID 139202887
2-chloro-N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-4-nitrobenzamide
CID 4585295
N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-carboxamide
CID 136803227
5-bromo-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]pyridine-3-carboxamide
CID 135643232
N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 3725484
N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(dimethylamino)benzamide
CID 135982653
N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3,5-dimethoxybenzamide
CID 135614851
4-chloro-N-[(Z)-1,2-dihydroacenaphthylen-5-ylmethylideneamino]-1-methylpyrazole-3-carboxamide
CID 5411858

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1-methylpyrazole-3-carboxamide?
The IUPAC name of 4-chloro-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1-methylpyrazole-3-carboxamide (CID 135804473) is 4-chloro-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for 4-chloro-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1-methylpyrazole-3-carboxamide?
The canonical SMILES for 4-chloro-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1-methylpyrazole-3-carboxamide is CCN(CC)c1ccc(/C=N/NC(=O)c2nn(C)cc2Cl)c(O)c1.
What is the InChIKey of 4-chloro-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1-methylpyrazole-3-carboxamide?
The InChIKey is TWVSUVUIBLKXNC-GIJQJNRQSA-N. The full InChI is InChI=1S/C16H20ClN5O2/c1-4-22(5-2)12-7-6-11(14(23)8-12)9-18-19-16(24)15-13(17)10-21(3)20-15/h6-10,23H,4-5H2,1-3H3,(H,19,24)/b18-9+.
What are the key properties of 4-chloro-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1-methylpyrazole-3-carboxamide?
4-chloro-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1-methylpyrazole-3-carboxamide has a molecular weight of 349.82 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 135804473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).