N-(4-fluorophenyl)-2-(3-hydroxypropyl)-5-methyl-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C22H21FN6O4 — CID 135709978

IUPACN-(4-fluorophenyl)-2-(3-hydroxypropyl)-5-methyl-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(F)cc2)C(c2ccccc2[N+](=O)[O-])n2nc(CCCO)nc2N1
InChIInChI=1S/C22H21FN6O4/c1-13-19(21(31)25-15-10-8-14(23)9-11-15)20(16-5-2-3-6-17(16)29(32)33)28-22(24-13)26-18(27-28)7-4-12-30/h2-3,5-6,8-11,20,30H,4,7,12H2,1H3,(H,25,31)(H,24,26,27)
InChIKeyFQYQGSMJSLWBNE-UHFFFAOYSA-N
MW452.45 g/mol
LogP3.18
Rot. Bonds7

About N-(4-fluorophenyl)-2-(3-hydroxypropyl)-5-methyl-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

N-(4-fluorophenyl)-2-(3-hydroxypropyl)-5-methyl-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135709978) has the molecular formula C22H21FN6O4 and a molecular weight of 452.45 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-(3-hydroxypropyl)-5-methyl-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-(3-hydroxypropyl)-5-methyl-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135709978
Molecular FormulaC22H21FN6O4
Molecular Weight452.45 g/mol
Exact Mass452.16
IUPAC NameN-(4-fluorophenyl)-2-(3-hydroxypropyl)-5-methyl-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(F)cc2)C(c2ccccc2[N+](=O)[O-])n2nc(CCCO)nc2N1
InChIInChI=1S/C22H21FN6O4/c1-13-19(21(31)25-15-10-8-14(23)9-11-15)20(16-5-2-3-6-17(16)29(32)33)28-22(24-13)26-18(27-28)7-4-12-30/h2-3,5-6,8-11,20,30H,4,7,12H2,1H3,(H,25,31)(H,24,26,27)
InChIKeyFQYQGSMJSLWBNE-UHFFFAOYSA-N
XLogP3.18
TPSA135.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.45
LogP ≤ 53.18
H-Bond Donors ≤ 53
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)-2-(3-hydroxypropyl)-N-(4-methoxyphenyl)-5-methyl-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136755044
2-(3-hydroxypropyl)-N-(4-iodophenyl)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135609108
7-(2,3-dimethoxyphenyl)-2-(3-hydroxypropyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135618830
2-(3-hydroxypropyl)-5-methyl-7-(3-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135600822
ethyl 4-[[2-(3-hydroxypropyl)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate
CID 135798805
(7S)-N-(4-chlorophenyl)-7-(3-fluorophenyl)-2-(3-hydroxypropyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135726216
7-(2,3-dichlorophenyl)-2-(3-hydroxypropyl)-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135770001
7-(4-hydroxyphenyl)-2-(3-hydroxypropyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 5128481
7-(2,5-dimethoxyphenyl)-2-(3-hydroxypropyl)-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135594334
N-(4-fluorophenyl)-2-(3-hydroxypropyl)-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135600740
2-[4-(diethylamino)phenyl]-5-methyl-7-(2-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135579685
7-(3,4-dichlorophenyl)-2-(3-hydroxypropyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135575502

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-(3-hydroxypropyl)-5-methyl-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-2-(3-hydroxypropyl)-5-methyl-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135709978) is N-(4-fluorophenyl)-2-(3-hydroxypropyl)-5-methyl-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-(3-hydroxypropyl)-5-methyl-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-2-(3-hydroxypropyl)-5-methyl-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccc(F)cc2)C(c2ccccc2[N+](=O)[O-])n2nc(CCCO)nc2N1.
What is the InChIKey of N-(4-fluorophenyl)-2-(3-hydroxypropyl)-5-methyl-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is FQYQGSMJSLWBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O4/c1-13-19(21(31)25-15-10-8-14(23)9-11-15)20(16-5-2-3-6-17(16)29(32)33)28-22(24-13)26-18(27-28)7-4-12-30/h2-3,5-6,8-11,20,30H,4,7,12H2,1H3,(H,25,31)(H,24,26,27).
What are the key properties of N-(4-fluorophenyl)-2-(3-hydroxypropyl)-5-methyl-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
N-(4-fluorophenyl)-2-(3-hydroxypropyl)-5-methyl-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 452.45 g/mol, XLogP of 3.18, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-(3-hydroxypropyl)-5-methyl-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135709978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).