N-[4-(6-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-2-methyl-3-phosphorosopropanamide

C18H21ClN5O2P — CID 71216122

IUPACN-[4-(6-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-2-methyl-3-phosphorosopropanamide
SMILESCCCCc1[nH]n2nc(-c3ccc(NC(=O)C(C)CP=O)cc3)nc2c1Cl
InChIInChI=1S/C18H21ClN5O2P/c1-3-4-5-14-15(19)17-21-16(23-24(17)22-14)12-6-8-13(9-7-12)20-18(25)11(2)10-27-26/h6-9,11,22H,3-5,10H2,1-2H3,(H,20,25)
InChIKeyVSZVGHPBJDHKIJ-UHFFFAOYSA-N
MW405.83 g/mol
LogP4.59
Rot. Bonds8

About N-[4-(6-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-2-methyl-3-phosphorosopropanamide

N-[4-(6-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-2-methyl-3-phosphorosopropanamide (PubChem CID 71216122) has the molecular formula C18H21ClN5O2P and a molecular weight of 405.83 g/mol. Its IUPAC name is N-[4-(6-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-2-methyl-3-phosphorosopropanamide.

Molecular Properties

Compound NameN-[4-(6-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-2-methyl-3-phosphorosopropanamide
PubChem CID71216122
Molecular FormulaC18H21ClN5O2P
Molecular Weight405.83 g/mol
Exact Mass405.11
IUPAC NameN-[4-(6-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-2-methyl-3-phosphorosopropanamide
SMILESCCCCc1[nH]n2nc(-c3ccc(NC(=O)C(C)CP=O)cc3)nc2c1Cl
InChIInChI=1S/C18H21ClN5O2P/c1-3-4-5-14-15(19)17-21-16(23-24(17)22-14)12-6-8-13(9-7-12)20-18(25)11(2)10-27-26/h6-9,11,22H,3-5,10H2,1-2H3,(H,20,25)
InChIKeyVSZVGHPBJDHKIJ-UHFFFAOYSA-N
XLogP4.59
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.83
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[7-chloro-6-(2,6-dimethylphenyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]-3-dihexoxyphosphanyl-2-methylpropanamide
CID 71216092
N-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-3-heptyldodecanamide
CID 23380002
2-[2-(butylsulfonylamino)phenoxy]-N-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]octanamide
CID 23547559
N-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propoxy]phenyl]-2-(4-methylphenyl)tetradecanamide
CID 59931891
1-[5-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-2-methylphenyl]-3-decylurea
CID 58819411
dodecyl 3-[[2-acetyloxy-5-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]carbamoylamino]-2-methylpropanoate
CID 58819552
(2S)-N-(4-butylphenyl)-2-(methylamino)propanamide
CID 94434276
N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-(octadecanoylamino)phenyl]octadecanamide
CID 58819512
(2R)-N-[4-(1H-imidazol-2-yl)phenyl]-2-methylbutanamide
CID 95687743
3-amino-2-methyl-N-(4-pentylphenyl)propanamide
CID 62670377
1-[[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]methyl]-3-methylurea
CID 71205009
2-methyl-N-(4-propylphenyl)propanamide
CID 58658667

Frequently Asked Questions

What is the IUPAC name of N-[4-(6-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-2-methyl-3-phosphorosopropanamide?
The IUPAC name of N-[4-(6-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-2-methyl-3-phosphorosopropanamide (CID 71216122) is N-[4-(6-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-2-methyl-3-phosphorosopropanamide.
What is the SMILES notation for N-[4-(6-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-2-methyl-3-phosphorosopropanamide?
The canonical SMILES for N-[4-(6-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-2-methyl-3-phosphorosopropanamide is CCCCc1[nH]n2nc(-c3ccc(NC(=O)C(C)CP=O)cc3)nc2c1Cl.
What is the InChIKey of N-[4-(6-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-2-methyl-3-phosphorosopropanamide?
The InChIKey is VSZVGHPBJDHKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN5O2P/c1-3-4-5-14-15(19)17-21-16(23-24(17)22-14)12-6-8-13(9-7-12)20-18(25)11(2)10-27-26/h6-9,11,22H,3-5,10H2,1-2H3,(H,20,25).
What are the key properties of N-[4-(6-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-2-methyl-3-phosphorosopropanamide?
N-[4-(6-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-2-methyl-3-phosphorosopropanamide has a molecular weight of 405.83 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-2-methyl-3-phosphorosopropanamide is sourced from PubChem (CID 71216122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).