1-(2-chloro-5-methyl-4-nitroanilino)-2-(1-methylpyrazol-4-yl)propan-2-ol

C14H17ClN4O3 — CID 133340804

IUPAC1-(2-chloro-5-methyl-4-nitroanilino)-2-(1-methylpyrazol-4-yl)propan-2-ol
SMILESCc1cc(NCC(C)(O)c2cnn(C)c2)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17ClN4O3/c1-9-4-12(11(15)5-13(9)19(21)22)16-8-14(2,20)10-6-17-18(3)7-10/h4-7,16,20H,8H2,1-3H3
InChIKeyUXASHYITZXJPJP-UHFFFAOYSA-N
MW324.77 g/mol
LogP2.61
Rot. Bonds5

About 1-(2-chloro-5-methyl-4-nitroanilino)-2-(1-methylpyrazol-4-yl)propan-2-ol

1-(2-chloro-5-methyl-4-nitroanilino)-2-(1-methylpyrazol-4-yl)propan-2-ol (PubChem CID 133340804) has the molecular formula C14H17ClN4O3 and a molecular weight of 324.77 g/mol. Its IUPAC name is 1-(2-chloro-5-methyl-4-nitroanilino)-2-(1-methylpyrazol-4-yl)propan-2-ol.

Molecular Properties

Compound Name1-(2-chloro-5-methyl-4-nitroanilino)-2-(1-methylpyrazol-4-yl)propan-2-ol
PubChem CID133340804
Molecular FormulaC14H17ClN4O3
Molecular Weight324.77 g/mol
Exact Mass324.10
IUPAC Name1-(2-chloro-5-methyl-4-nitroanilino)-2-(1-methylpyrazol-4-yl)propan-2-ol
SMILESCc1cc(NCC(C)(O)c2cnn(C)c2)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17ClN4O3/c1-9-4-12(11(15)5-13(9)19(21)22)16-8-14(2,20)10-6-17-18(3)7-10/h4-7,16,20H,8H2,1-3H3
InChIKeyUXASHYITZXJPJP-UHFFFAOYSA-N
XLogP2.61
TPSA93.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.77
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-(1-methylpyrazol-4-yl)-1-[4-nitro-3-(trifluoromethyl)anilino]propan-2-ol
CID 133340806
2-chloro-5-methyl-N-[1-(1-methylpyrazol-4-yl)ethyl]-4-nitroaniline
CID 133340835
N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-methyl-5-nitrobenzamide
CID 111458736
2-(1-methylpyrazol-4-yl)-1-[(4-nitrophenyl)methylamino]propan-2-ol
CID 111457743
3,4-dichloro-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]benzamide
CID 111458799
3-(3-chloro-4-methylphenyl)-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]prop-2-enamide
CID 111720121
1-(2-chloro-4-fluorophenyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea
CID 111458897
2-(3-chlorophenyl)-1-[(4-methyl-5-nitro-2-pyridinyl)amino]propan-2-ol
CID 133473068
1-(3,5-dimethylphenyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea
CID 111458903
(E)-N-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(4-nitrophenyl)prop-2-enamide
CID 96567120
N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2,2-dimethylpropanamide
CID 111458807
2-chloro-5-methyl-N-[2-[(S)-methylsulfinyl]ethyl]-4-nitroaniline
CID 96566408

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-methyl-4-nitroanilino)-2-(1-methylpyrazol-4-yl)propan-2-ol?
The IUPAC name of 1-(2-chloro-5-methyl-4-nitroanilino)-2-(1-methylpyrazol-4-yl)propan-2-ol (CID 133340804) is 1-(2-chloro-5-methyl-4-nitroanilino)-2-(1-methylpyrazol-4-yl)propan-2-ol.
What is the SMILES notation for 1-(2-chloro-5-methyl-4-nitroanilino)-2-(1-methylpyrazol-4-yl)propan-2-ol?
The canonical SMILES for 1-(2-chloro-5-methyl-4-nitroanilino)-2-(1-methylpyrazol-4-yl)propan-2-ol is Cc1cc(NCC(C)(O)c2cnn(C)c2)c(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 1-(2-chloro-5-methyl-4-nitroanilino)-2-(1-methylpyrazol-4-yl)propan-2-ol?
The InChIKey is UXASHYITZXJPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O3/c1-9-4-12(11(15)5-13(9)19(21)22)16-8-14(2,20)10-6-17-18(3)7-10/h4-7,16,20H,8H2,1-3H3.
What are the key properties of 1-(2-chloro-5-methyl-4-nitroanilino)-2-(1-methylpyrazol-4-yl)propan-2-ol?
1-(2-chloro-5-methyl-4-nitroanilino)-2-(1-methylpyrazol-4-yl)propan-2-ol has a molecular weight of 324.77 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-methyl-4-nitroanilino)-2-(1-methylpyrazol-4-yl)propan-2-ol is sourced from PubChem (CID 133340804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).