N-[[(4R,5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]diazenyl]-5-methyl-4-phenyl-1H-pyrazol-3-amine

C22H25N5O2 — CID 3068047

IUPACN-[[(4R,5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]diazenyl]-5-methyl-4-phenyl-1H-pyrazol-3-amine
SMILESCc1[nH]nc(N/N=N/[C@@H]2COC(C)(C)O[C@@H]2c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C22H25N5O2/c1-15-19(16-10-6-4-7-11-16)21(25-23-15)26-27-24-18-14-28-22(2,3)29-20(18)17-12-8-5-9-13-17/h4-13,18,20H,14H2,1-3H3,(H2,23,24,25,26)/t18-,20-/m1/s1
InChIKeyAPOAXMGSAIEMPN-UYAOXDASSA-N
MW391.48 g/mol
LogP5.06
Rot. Bonds5

About N-[[(4R,5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]diazenyl]-5-methyl-4-phenyl-1H-pyrazol-3-amine

N-[[(4R,5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]diazenyl]-5-methyl-4-phenyl-1H-pyrazol-3-amine (PubChem CID 3068047) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is N-[[(4R,5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]diazenyl]-5-methyl-4-phenyl-1H-pyrazol-3-amine.

Molecular Properties

Compound NameN-[[(4R,5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]diazenyl]-5-methyl-4-phenyl-1H-pyrazol-3-amine
PubChem CID3068047
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC NameN-[[(4R,5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]diazenyl]-5-methyl-4-phenyl-1H-pyrazol-3-amine
SMILESCc1[nH]nc(N/N=N/[C@@H]2COC(C)(C)O[C@@H]2c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C22H25N5O2/c1-15-19(16-10-6-4-7-11-16)21(25-23-15)26-27-24-18-14-28-22(2,3)29-20(18)17-12-8-5-9-13-17/h4-13,18,20H,14H2,1-3H3,(H2,23,24,25,26)/t18-,20-/m1/s1
InChIKeyAPOAXMGSAIEMPN-UYAOXDASSA-N
XLogP5.06
TPSA83.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.48
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(methoxymethyl)-4-phenyl-1H-pyrazol-5-amine
CID 6456680
5-(oxan-2-yl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-amine
CID 171806921
4-(3,5-difluorophenyl)-5-(oxan-2-yl)-1H-pyrazol-3-amine
CID 171807036
5-(1-phenylmethoxyethyl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-amine
CID 171807085
4-(4-fluorophenyl)-5-(oxan-2-yl)-1H-pyrazol-3-amine
CID 171807115
3-(methoxymethyl)-4-(p-tolyl)-1H-pyrazol-5-amine
CID 17606061
[1-(3-amino-4-ethyl-1H-pyrazol-5-yl)-2-phenylethyl] carbamate
CID 68851792
4-(aminomethyl)-5-(2-trityloxyethyl)-1H-pyrazol-3-amine
CID 69823483
3-(Ethoxymethyl)-4-(4-methylphenyl)-1H-pyrazol-5-amine
CID 86688016
5-[methoxy(phenyl)methyl]-1H-pyrazol-3-amine
CID 118100561
ethoxymethylbenzene;5-[1-(4-methylphenyl)ethyl]-1H-pyrazol-3-amine
CID 142202916
4-[4-(aminomethyl)phenyl]-5-(ethoxymethyl)-1H-pyrazol-3-amine
CID 174696438

Frequently Asked Questions

What is the IUPAC name of N-[[(4R,5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]diazenyl]-5-methyl-4-phenyl-1H-pyrazol-3-amine?
The IUPAC name of N-[[(4R,5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]diazenyl]-5-methyl-4-phenyl-1H-pyrazol-3-amine (CID 3068047) is N-[[(4R,5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]diazenyl]-5-methyl-4-phenyl-1H-pyrazol-3-amine.
What is the SMILES notation for N-[[(4R,5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]diazenyl]-5-methyl-4-phenyl-1H-pyrazol-3-amine?
The canonical SMILES for N-[[(4R,5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]diazenyl]-5-methyl-4-phenyl-1H-pyrazol-3-amine is Cc1[nH]nc(N/N=N/[C@@H]2COC(C)(C)O[C@@H]2c2ccccc2)c1-c1ccccc1.
What is the InChIKey of N-[[(4R,5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]diazenyl]-5-methyl-4-phenyl-1H-pyrazol-3-amine?
The InChIKey is APOAXMGSAIEMPN-UYAOXDASSA-N. The full InChI is InChI=1S/C22H25N5O2/c1-15-19(16-10-6-4-7-11-16)21(25-23-15)26-27-24-18-14-28-22(2,3)29-20(18)17-12-8-5-9-13-17/h4-13,18,20H,14H2,1-3H3,(H2,23,24,25,26)/t18-,20-/m1/s1.
What are the key properties of N-[[(4R,5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]diazenyl]-5-methyl-4-phenyl-1H-pyrazol-3-amine?
N-[[(4R,5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]diazenyl]-5-methyl-4-phenyl-1H-pyrazol-3-amine has a molecular weight of 391.48 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4R,5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]diazenyl]-5-methyl-4-phenyl-1H-pyrazol-3-amine is sourced from PubChem (CID 3068047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).