N-(4-chloro-3-formylphenyl)-2-[4-(6,7-dimethoxyquinazolin-4-yl)oxypyrazol-1-yl]acetamide

C22H18ClN5O5 — CID 86627017

IUPACN-(4-chloro-3-formylphenyl)-2-[4-(6,7-dimethoxyquinazolin-4-yl)oxypyrazol-1-yl]acetamide
SMILESCOc1cc2ncnc(Oc3cnn(CC(=O)Nc4ccc(Cl)c(C=O)c4)c3)c2cc1OC
InChIInChI=1S/C22H18ClN5O5/c1-31-19-6-16-18(7-20(19)32-2)24-12-25-22(16)33-15-8-26-28(9-15)10-21(30)27-14-3-4-17(23)13(5-14)11-29/h3-9,11-12H,10H2,1-2H3,(H,27,30)
InChIKeyWRYBLMLNPHOTPF-UHFFFAOYSA-N
MW467.87 g/mol
LogP3.74
Rot. Bonds8

About N-(4-chloro-3-formylphenyl)-2-[4-(6,7-dimethoxyquinazolin-4-yl)oxypyrazol-1-yl]acetamide

N-(4-chloro-3-formylphenyl)-2-[4-(6,7-dimethoxyquinazolin-4-yl)oxypyrazol-1-yl]acetamide (PubChem CID 86627017) has the molecular formula C22H18ClN5O5 and a molecular weight of 467.87 g/mol. Its IUPAC name is N-(4-chloro-3-formylphenyl)-2-[4-(6,7-dimethoxyquinazolin-4-yl)oxypyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-chloro-3-formylphenyl)-2-[4-(6,7-dimethoxyquinazolin-4-yl)oxypyrazol-1-yl]acetamide
PubChem CID86627017
Molecular FormulaC22H18ClN5O5
Molecular Weight467.87 g/mol
Exact Mass467.10
IUPAC NameN-(4-chloro-3-formylphenyl)-2-[4-(6,7-dimethoxyquinazolin-4-yl)oxypyrazol-1-yl]acetamide
SMILESCOc1cc2ncnc(Oc3cnn(CC(=O)Nc4ccc(Cl)c(C=O)c4)c3)c2cc1OC
InChIInChI=1S/C22H18ClN5O5/c1-31-19-6-16-18(7-20(19)32-2)24-12-25-22(16)33-15-8-26-28(9-15)10-21(30)27-14-3-4-17(23)13(5-14)11-29/h3-9,11-12H,10H2,1-2H3,(H,27,30)
InChIKeyWRYBLMLNPHOTPF-UHFFFAOYSA-N
XLogP3.74
TPSA117.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.87
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(6,7-dimethoxyquinazolin-4-yl)oxypyrazol-1-yl]-N-[3-(methylaminomethyl)phenyl]acetamide
CID 69081246
2-[4-[7-methoxy-6-(2-methoxyethoxy)quinazolin-4-yl]oxypyrazol-1-yl]-N-(3-methoxyphenyl)acetamide
CID 57393063
tert-butyl 6-[[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxypyrazol-1-yl]acetyl]amino]-2,3-dihydroindole-1-carboxylate
CID 69077685
N-(2,3-dihydro-1H-indol-6-yl)-2-[4-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]oxypyrazol-1-yl]acetamide
CID 69081279
tert-butyl 3-[5-[[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxypyrazol-1-yl]acetyl]amino]-2-methoxyphenoxy]azetidine-1-carboxylate
CID 69077108
2-[4-(7-ethoxy-6-methoxyquinazolin-4-yl)oxypyrazol-1-yl]acetic acid
CID 69078853
2-[4-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]oxypyrazol-1-yl]acetic acid
CID 69074338
tert-butyl 6-[[2-[4-[7-(2,3-dihydroxypropoxy)-6-methoxyquinazolin-4-yl]oxypyrazol-1-yl]acetyl]amino]-2,3-dihydroindole-1-carboxylate
CID 69081458
tert-butyl N-[[3-[[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxypyrazol-1-yl]acetyl]amino]-5-methylphenyl]methyl]-N-propan-2-ylcarbamate
CID 69076061
2-[4-(6,7-dimethoxyquinolin-4-yl)oxypyrazol-1-yl]-N-(3-methoxyphenyl)acetamide
CID 57396541
tert-butyl N-cyclopropyl-N-[[3-[[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxypyrazol-1-yl]acetyl]amino]-5-methylphenyl]methyl]carbamate
CID 69078203
1-(3-chloro-4-fluorophenyl)-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea
CID 54586238

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-formylphenyl)-2-[4-(6,7-dimethoxyquinazolin-4-yl)oxypyrazol-1-yl]acetamide?
The IUPAC name of N-(4-chloro-3-formylphenyl)-2-[4-(6,7-dimethoxyquinazolin-4-yl)oxypyrazol-1-yl]acetamide (CID 86627017) is N-(4-chloro-3-formylphenyl)-2-[4-(6,7-dimethoxyquinazolin-4-yl)oxypyrazol-1-yl]acetamide.
What is the SMILES notation for N-(4-chloro-3-formylphenyl)-2-[4-(6,7-dimethoxyquinazolin-4-yl)oxypyrazol-1-yl]acetamide?
The canonical SMILES for N-(4-chloro-3-formylphenyl)-2-[4-(6,7-dimethoxyquinazolin-4-yl)oxypyrazol-1-yl]acetamide is COc1cc2ncnc(Oc3cnn(CC(=O)Nc4ccc(Cl)c(C=O)c4)c3)c2cc1OC.
What is the InChIKey of N-(4-chloro-3-formylphenyl)-2-[4-(6,7-dimethoxyquinazolin-4-yl)oxypyrazol-1-yl]acetamide?
The InChIKey is WRYBLMLNPHOTPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5O5/c1-31-19-6-16-18(7-20(19)32-2)24-12-25-22(16)33-15-8-26-28(9-15)10-21(30)27-14-3-4-17(23)13(5-14)11-29/h3-9,11-12H,10H2,1-2H3,(H,27,30).
What are the key properties of N-(4-chloro-3-formylphenyl)-2-[4-(6,7-dimethoxyquinazolin-4-yl)oxypyrazol-1-yl]acetamide?
N-(4-chloro-3-formylphenyl)-2-[4-(6,7-dimethoxyquinazolin-4-yl)oxypyrazol-1-yl]acetamide has a molecular weight of 467.87 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-formylphenyl)-2-[4-(6,7-dimethoxyquinazolin-4-yl)oxypyrazol-1-yl]acetamide is sourced from PubChem (CID 86627017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).