3-(4-ethoxy-3-methoxyphenyl)-N-(1H-indol-3-ylmethylideneamino)-1H-pyrazole-5-carboxamide

C22H21N5O3 — CID 1390960

IUPAC3-(4-ethoxy-3-methoxyphenyl)-N-(1H-indol-3-ylmethylideneamino)-1H-pyrazole-5-carboxamide
SMILESCCOc1ccc(-c2cc(C(=O)NN=Cc3c[nH]c4ccccc34)[nH]n2)cc1OC
InChIInChI=1S/C22H21N5O3/c1-3-30-20-9-8-14(10-21(20)29-2)18-11-19(26-25-18)22(28)27-24-13-15-12-23-17-7-5-4-6-16(15)17/h4-13,23H,3H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyNUDPHROIBLWHDE-UHFFFAOYSA-N
MW403.44 g/mol
LogP3.73
Rot. Bonds7

About 3-(4-ethoxy-3-methoxyphenyl)-N-(1H-indol-3-ylmethylideneamino)-1H-pyrazole-5-carboxamide

3-(4-ethoxy-3-methoxyphenyl)-N-(1H-indol-3-ylmethylideneamino)-1H-pyrazole-5-carboxamide (PubChem CID 1390960) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is 3-(4-ethoxy-3-methoxyphenyl)-N-(1H-indol-3-ylmethylideneamino)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-ethoxy-3-methoxyphenyl)-N-(1H-indol-3-ylmethylideneamino)-1H-pyrazole-5-carboxamide
PubChem CID1390960
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC Name3-(4-ethoxy-3-methoxyphenyl)-N-(1H-indol-3-ylmethylideneamino)-1H-pyrazole-5-carboxamide
SMILESCCOc1ccc(-c2cc(C(=O)NN=Cc3c[nH]c4ccccc34)[nH]n2)cc1OC
InChIInChI=1S/C22H21N5O3/c1-3-30-20-9-8-14(10-21(20)29-2)18-11-19(26-25-18)22(28)27-24-13-15-12-23-17-7-5-4-6-16(15)17/h4-13,23H,3H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyNUDPHROIBLWHDE-UHFFFAOYSA-N
XLogP3.73
TPSA104.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.73
H-Bond Donors ≤ 53
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

N-[(E)-1H-indol-3-ylmethylideneamino]-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide
CID 135641990
3-(4-ethylphenyl)-N-[(E)-1H-indol-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide
CID 135472845
3-(4-butoxyphenyl)-N-[(Z)-1H-indol-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide
CID 136762097
N-(1H-indol-3-ylmethylideneamino)-3-naphthalen-2-yl-1H-pyrazole-5-carboxamide
CID 1351696
3-(3,4-dichlorophenyl)-N-[(E)-1H-indol-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide
CID 135641952
N-(1H-indol-3-ylmethylideneamino)-3-(4-propan-2-yloxyphenyl)-1H-pyrazole-5-carboxamide
CID 1390898
N-[(E)-(2-ethoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 6890693
N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(3-methoxy-4-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 135641984
N-[(2-chlorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 5161262
N-[(2-ethoxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 1128539
3-(4-ethoxyphenyl)-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 5450226
5-bromo-2-ethoxy-N-[(Z)-1H-indol-3-ylmethylideneamino]benzamide
CID 136843563

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxy-3-methoxyphenyl)-N-(1H-indol-3-ylmethylideneamino)-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(4-ethoxy-3-methoxyphenyl)-N-(1H-indol-3-ylmethylideneamino)-1H-pyrazole-5-carboxamide (CID 1390960) is 3-(4-ethoxy-3-methoxyphenyl)-N-(1H-indol-3-ylmethylideneamino)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-ethoxy-3-methoxyphenyl)-N-(1H-indol-3-ylmethylideneamino)-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(4-ethoxy-3-methoxyphenyl)-N-(1H-indol-3-ylmethylideneamino)-1H-pyrazole-5-carboxamide is CCOc1ccc(-c2cc(C(=O)NN=Cc3c[nH]c4ccccc34)[nH]n2)cc1OC.
What is the InChIKey of 3-(4-ethoxy-3-methoxyphenyl)-N-(1H-indol-3-ylmethylideneamino)-1H-pyrazole-5-carboxamide?
The InChIKey is NUDPHROIBLWHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-3-30-20-9-8-14(10-21(20)29-2)18-11-19(26-25-18)22(28)27-24-13-15-12-23-17-7-5-4-6-16(15)17/h4-13,23H,3H2,1-2H3,(H,25,26)(H,27,28).
What are the key properties of 3-(4-ethoxy-3-methoxyphenyl)-N-(1H-indol-3-ylmethylideneamino)-1H-pyrazole-5-carboxamide?
3-(4-ethoxy-3-methoxyphenyl)-N-(1H-indol-3-ylmethylideneamino)-1H-pyrazole-5-carboxamide has a molecular weight of 403.44 g/mol, XLogP of 3.73, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxy-3-methoxyphenyl)-N-(1H-indol-3-ylmethylideneamino)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 1390960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).