N-(2-ethoxyphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide

C20H19N7O4 — CID 135660072

IUPACN-(2-ethoxyphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCOc1ccccc1NC(=O)C1=C(C)Nc2nnnn2C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H19N7O4/c1-3-31-16-10-5-4-9-15(16)22-19(28)17-12(2)21-20-23-24-25-26(20)18(17)13-7-6-8-14(11-13)27(29)30/h4-11,18H,3H2,1-2H3,(H,22,28)(H,21,23,25)
InChIKeyIESNIXTVRQOXAK-UHFFFAOYSA-N
MW421.42 g/mol
LogP2.91
Rot. Bonds6

About N-(2-ethoxyphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide

N-(2-ethoxyphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135660072) has the molecular formula C20H19N7O4 and a molecular weight of 421.42 g/mol. Its IUPAC name is N-(2-ethoxyphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(2-ethoxyphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135660072
Molecular FormulaC20H19N7O4
Molecular Weight421.42 g/mol
Exact Mass421.15
IUPAC NameN-(2-ethoxyphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCOc1ccccc1NC(=O)C1=C(C)Nc2nnnn2C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H19N7O4/c1-3-31-16-10-5-4-9-15(16)22-19(28)17-12(2)21-20-23-24-25-26(20)18(17)13-7-6-8-14(11-13)27(29)30/h4-11,18H,3H2,1-2H3,(H,22,28)(H,21,23,25)
InChIKeyIESNIXTVRQOXAK-UHFFFAOYSA-N
XLogP2.91
TPSA137.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-methyl-N-(2-methylphenyl)-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 2947474
N-(2,3-dimethylphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135660071
(7R)-5-methyl-7-(3-nitrophenyl)-N-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 1188360
(7R)-N-(4-chloro-2,5-dimethoxyphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 136767578
(7S)-7-(3-ethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 1178884
(7R)-N-(2,5-dimethoxyphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 136865687
(7R)-7-(4-ethoxy-3-methoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 1181499
(7S)-7-(3,4-diethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 1178876
7-(2,6-dichlorophenyl)-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135660031
(7S)-N-(4-chlorophenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135679982
N-(2-ethoxyphenyl)-5-methyl-7-(4-pentoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135662169
7-[4-[(3-bromophenyl)methoxy]-3-ethoxyphenyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135662079

Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of N-(2-ethoxyphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide (CID 135660072) is N-(2-ethoxyphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(2-ethoxyphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-(2-ethoxyphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide is CCOc1ccccc1NC(=O)C1=C(C)Nc2nnnn2C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(2-ethoxyphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is IESNIXTVRQOXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7O4/c1-3-31-16-10-5-4-9-15(16)22-19(28)17-12(2)21-20-23-24-25-26(20)18(17)13-7-6-8-14(11-13)27(29)30/h4-11,18H,3H2,1-2H3,(H,22,28)(H,21,23,25).
What are the key properties of N-(2-ethoxyphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide?
N-(2-ethoxyphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 421.42 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135660072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).