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

C18H14ClN7O3 — CID 135679982

IUPAC(7S)-N-(4-chlorophenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(Cl)cc2)[C@H](c2cccc([N+](=O)[O-])c2)n2nnnc2N1
InChIInChI=1S/C18H14ClN7O3/c1-10-15(17(27)21-13-7-5-12(19)6-8-13)16(25-18(20-10)22-23-24-25)11-3-2-4-14(9-11)26(28)29/h2-9,16H,1H3,(H,21,27)(H,20,22,24)/t16-/m0/s1
InChIKeyKFUFZYYAYXKHGZ-INIZCTEOSA-N
MW411.81 g/mol
LogP3.16
Rot. Bonds4

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

(7S)-N-(4-chlorophenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135679982) has the molecular formula C18H14ClN7O3 and a molecular weight of 411.81 g/mol. Its IUPAC name is (7S)-N-(4-chlorophenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(7S)-N-(4-chlorophenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135679982
Molecular FormulaC18H14ClN7O3
Molecular Weight411.81 g/mol
Exact Mass411.08
IUPAC Name(7S)-N-(4-chlorophenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(Cl)cc2)[C@H](c2cccc([N+](=O)[O-])c2)n2nnnc2N1
InChIInChI=1S/C18H14ClN7O3/c1-10-15(17(27)21-13-7-5-12(19)6-8-13)16(25-18(20-10)22-23-24-25)11-3-2-4-14(9-11)26(28)29/h2-9,16H,1H3,(H,21,27)(H,20,22,24)/t16-/m0/s1
InChIKeyKFUFZYYAYXKHGZ-INIZCTEOSA-N
XLogP3.16
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.81
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

(7R)-5-methyl-7-(3-nitrophenyl)-N-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 1188360
5-methyl-N-(2-methylphenyl)-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 2947474
(7R)-N-(4-chloro-2,5-dimethoxyphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 136767578
N-(2,3-dimethylphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135660071
(7R)-N-(4-chlorophenyl)-5-methyl-7-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 136728526
N-(4-chlorophenyl)-5-methyl-7-(3-nitrophenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135936463
(7R)-N-(2,5-dimethoxyphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 136865687
5-methyl-N-(3-methylphenyl)-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135662787
N-(2-ethoxyphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135660072
2-(4-chlorophenyl)-5-methyl-7-(3-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 3451144
(7S)-2-(2-chlorophenyl)-5-methyl-7-(3-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 1181662
N-(4-methoxyphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 2942619

Frequently Asked Questions

What is the IUPAC name of (7S)-N-(4-chlorophenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of (7S)-N-(4-chlorophenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide (CID 135679982) is (7S)-N-(4-chlorophenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (7S)-N-(4-chlorophenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for (7S)-N-(4-chlorophenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@H](c2cccc([N+](=O)[O-])c2)n2nnnc2N1.
What is the InChIKey of (7S)-N-(4-chlorophenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is KFUFZYYAYXKHGZ-INIZCTEOSA-N. The full InChI is InChI=1S/C18H14ClN7O3/c1-10-15(17(27)21-13-7-5-12(19)6-8-13)16(25-18(20-10)22-23-24-25)11-3-2-4-14(9-11)26(28)29/h2-9,16H,1H3,(H,21,27)(H,20,22,24)/t16-/m0/s1.
What are the key properties of (7S)-N-(4-chlorophenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide?
(7S)-N-(4-chlorophenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 411.81 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-(4-chlorophenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135679982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).