3-(4-butoxyphenyl)-N-[(Z)-1H-indol-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide

C23H23N5O2 — CID 136762097

IUPAC3-(4-butoxyphenyl)-N-[(Z)-1H-indol-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide
SMILESCCCCOc1ccc(-c2cc(C(=O)N/N=C\c3c[nH]c4ccccc34)[nH]n2)cc1
InChIInChI=1S/C23H23N5O2/c1-2-3-12-30-18-10-8-16(9-11-18)21-13-22(27-26-21)23(29)28-25-15-17-14-24-20-7-5-4-6-19(17)20/h4-11,13-15,24H,2-3,12H2,1H3,(H,26,27)(H,28,29)/b25-15-
InChIKeyIQJWYILWCGPCNW-MYYYXRDXSA-N
MW401.47 g/mol
LogP4.50
Rot. Bonds8

About 3-(4-butoxyphenyl)-N-[(Z)-1H-indol-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide

3-(4-butoxyphenyl)-N-[(Z)-1H-indol-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide (PubChem CID 136762097) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is 3-(4-butoxyphenyl)-N-[(Z)-1H-indol-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-butoxyphenyl)-N-[(Z)-1H-indol-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide
PubChem CID136762097
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC Name3-(4-butoxyphenyl)-N-[(Z)-1H-indol-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide
SMILESCCCCOc1ccc(-c2cc(C(=O)N/N=C\c3c[nH]c4ccccc34)[nH]n2)cc1
InChIInChI=1S/C23H23N5O2/c1-2-3-12-30-18-10-8-16(9-11-18)21-13-22(27-26-21)23(29)28-25-15-17-14-24-20-7-5-4-6-19(17)20/h4-11,13-15,24H,2-3,12H2,1H3,(H,26,27)(H,28,29)/b25-15-
InChIKeyIQJWYILWCGPCNW-MYYYXRDXSA-N
XLogP4.50
TPSA95.16 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-(1H-indol-3-ylmethylideneamino)-3-(4-propan-2-yloxyphenyl)-1H-pyrazole-5-carboxamide
CID 1390898
3-(4-ethylphenyl)-N-[(E)-1H-indol-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide
CID 135472845
N-(1H-indol-3-ylmethylideneamino)-3-naphthalen-2-yl-1H-pyrazole-5-carboxamide
CID 1351696
3-(4-ethoxy-3-methoxyphenyl)-N-(1H-indol-3-ylmethylideneamino)-1H-pyrazole-5-carboxamide
CID 1390960
3-(3,4-dichlorophenyl)-N-[(E)-1H-indol-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide
CID 135641952
N-[(E)-(4-butoxyphenyl)methylideneamino]-3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 6888957
N-[(2,6-dichlorophenyl)methylideneamino]-3-(4-octoxyphenyl)-1H-pyrazole-5-carboxamide
CID 3883803
3-(4-octoxyphenyl)-N-(thiophen-2-ylmethylideneamino)-1H-pyrazole-5-carboxamide
CID 3542747
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(4-pentoxyphenyl)-1H-pyrazole-5-carboxamide
CID 135641968
N-[(E)-1H-indol-3-ylmethylideneamino]-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide
CID 135641990
N-[(E)-(4-methoxyphenyl)methylideneamino]-3-(4-pentoxyphenyl)-1H-pyrazole-5-carboxamide
CID 6877912
N-[(E)-1H-indol-3-ylmethylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide
CID 86261450

Frequently Asked Questions

What is the IUPAC name of 3-(4-butoxyphenyl)-N-[(Z)-1H-indol-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(4-butoxyphenyl)-N-[(Z)-1H-indol-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide (CID 136762097) is 3-(4-butoxyphenyl)-N-[(Z)-1H-indol-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-butoxyphenyl)-N-[(Z)-1H-indol-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(4-butoxyphenyl)-N-[(Z)-1H-indol-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide is CCCCOc1ccc(-c2cc(C(=O)N/N=C\c3c[nH]c4ccccc34)[nH]n2)cc1.
What is the InChIKey of 3-(4-butoxyphenyl)-N-[(Z)-1H-indol-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide?
The InChIKey is IQJWYILWCGPCNW-MYYYXRDXSA-N. The full InChI is InChI=1S/C23H23N5O2/c1-2-3-12-30-18-10-8-16(9-11-18)21-13-22(27-26-21)23(29)28-25-15-17-14-24-20-7-5-4-6-19(17)20/h4-11,13-15,24H,2-3,12H2,1H3,(H,26,27)(H,28,29)/b25-15-.
What are the key properties of 3-(4-butoxyphenyl)-N-[(Z)-1H-indol-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide?
3-(4-butoxyphenyl)-N-[(Z)-1H-indol-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide has a molecular weight of 401.47 g/mol, XLogP of 4.50, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butoxyphenyl)-N-[(Z)-1H-indol-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 136762097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).