N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-(2-propoxyphenyl)-1H-pyrazole-5-carboxamide

C22H25N5O2 — CID 6900472

IUPACN-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-(2-propoxyphenyl)-1H-pyrazole-5-carboxamide
SMILESCCCOc1ccccc1-c1cc(C(=O)N/N=C/c2ccc(N(C)C)cc2)[nH]n1
InChIInChI=1S/C22H25N5O2/c1-4-13-29-21-8-6-5-7-18(21)19-14-20(25-24-19)22(28)26-23-15-16-9-11-17(12-10-16)27(2)3/h5-12,14-15H,4,13H2,1-3H3,(H,24,25)(H,26,28)/b23-15+
InChIKeyCZHDWTGQIMDEQO-HZHRSRAPSA-N
MW391.48 g/mol
LogP3.70
Rot. Bonds8

About N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-(2-propoxyphenyl)-1H-pyrazole-5-carboxamide

N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-(2-propoxyphenyl)-1H-pyrazole-5-carboxamide (PubChem CID 6900472) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-(2-propoxyphenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-(2-propoxyphenyl)-1H-pyrazole-5-carboxamide
PubChem CID6900472
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC NameN-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-(2-propoxyphenyl)-1H-pyrazole-5-carboxamide
SMILESCCCOc1ccccc1-c1cc(C(=O)N/N=C/c2ccc(N(C)C)cc2)[nH]n1
InChIInChI=1S/C22H25N5O2/c1-4-13-29-21-8-6-5-7-18(21)19-14-20(25-24-19)22(28)26-23-15-16-9-11-17(12-10-16)27(2)3/h5-12,14-15H,4,13H2,1-3H3,(H,24,25)(H,26,28)/b23-15+
InChIKeyCZHDWTGQIMDEQO-HZHRSRAPSA-N
XLogP3.70
TPSA82.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

3-(2-butoxyphenyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 6888513
3-(2-ethoxyphenyl)-N-[(4-fluorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 1128639
3-(2-ethoxyphenyl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 6880808
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-propoxyphenyl)-1H-pyrazole-5-carboxamide
CID 135685456
N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-3-(2-propoxyphenyl)-1H-pyrazole-5-carboxamide
CID 6267995
N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 136700627
3-(2-butoxyphenyl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 135641959
N-[(Z)-(4-ethylphenyl)methylideneamino]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 6256744
N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-(2-propoxyphenyl)-1H-pyrazole-5-carboxamide
CID 135679725
N-(benzylideneamino)-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 760975
3-(2-butoxyphenyl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 136906005
3-(2-ethoxyphenyl)-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 4550121

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-(2-propoxyphenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-(2-propoxyphenyl)-1H-pyrazole-5-carboxamide (CID 6900472) is N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-(2-propoxyphenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-(2-propoxyphenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-(2-propoxyphenyl)-1H-pyrazole-5-carboxamide is CCCOc1ccccc1-c1cc(C(=O)N/N=C/c2ccc(N(C)C)cc2)[nH]n1.
What is the InChIKey of N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-(2-propoxyphenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is CZHDWTGQIMDEQO-HZHRSRAPSA-N. The full InChI is InChI=1S/C22H25N5O2/c1-4-13-29-21-8-6-5-7-18(21)19-14-20(25-24-19)22(28)26-23-15-16-9-11-17(12-10-16)27(2)3/h5-12,14-15H,4,13H2,1-3H3,(H,24,25)(H,26,28)/b23-15+.
What are the key properties of N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-(2-propoxyphenyl)-1H-pyrazole-5-carboxamide?
N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-(2-propoxyphenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 391.48 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-(2-propoxyphenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 6900472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).