[2-methyl-4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-3,5-dinitrophenyl]methanol

C19H19N5O5 — CID 133449049

IUPAC[2-methyl-4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-3,5-dinitrophenyl]methanol
SMILESCc1c(CO)cc([N+](=O)[O-])c(NCc2cn(C)nc2-c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C19H19N5O5/c1-12-14(11-25)8-16(23(26)27)18(19(12)24(28)29)20-9-15-10-22(2)21-17(15)13-6-4-3-5-7-13/h3-8,10,20,25H,9,11H2,1-2H3
InChIKeyKADPKOLQLNVZJV-UHFFFAOYSA-N
MW397.39 g/mol
LogP3.32
Rot. Bonds7

About [2-methyl-4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-3,5-dinitrophenyl]methanol

[2-methyl-4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-3,5-dinitrophenyl]methanol (PubChem CID 133449049) has the molecular formula C19H19N5O5 and a molecular weight of 397.39 g/mol. Its IUPAC name is [2-methyl-4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-3,5-dinitrophenyl]methanol.

Molecular Properties

Compound Name[2-methyl-4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-3,5-dinitrophenyl]methanol
PubChem CID133449049
Molecular FormulaC19H19N5O5
Molecular Weight397.39 g/mol
Exact Mass397.14
IUPAC Name[2-methyl-4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-3,5-dinitrophenyl]methanol
SMILESCc1c(CO)cc([N+](=O)[O-])c(NCc2cn(C)nc2-c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C19H19N5O5/c1-12-14(11-25)8-16(23(26)27)18(19(12)24(28)29)20-9-15-10-22(2)21-17(15)13-6-4-3-5-7-13/h3-8,10,20,25H,9,11H2,1-2H3
InChIKeyKADPKOLQLNVZJV-UHFFFAOYSA-N
XLogP3.32
TPSA136.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 53.32
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

N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2,6-dinitro-4-(trifluoromethyl)aniline
CID 133449248
[2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-3,5-dinitrophenyl]methanol
CID 133332026
3-chloro-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-5-nitropyridin-2-amine
CID 133449211
methyl 3-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-4-nitrobenzoate
CID 133464015
3-bromo-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-5-nitropyridin-2-amine
CID 133449094
4-(difluoromethylsulfonyl)-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2-nitroaniline
CID 133449209
N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2-nitro-4-(trifluoromethylsulfonyl)aniline
CID 133449244
2-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-4-nitrobenzenesulfonamide
CID 133449174
2-(methoxymethyl)-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-4-nitroaniline
CID 133464035
2-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-5-nitropyridine-3-carboxamide
CID 133449076
6-methyl-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2-(3-nitrophenyl)pyrimidin-4-amine
CID 133449223
[4-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methylamino]-2-methyl-3,5-dinitrophenyl]methanol
CID 133269823

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-3,5-dinitrophenyl]methanol?
The IUPAC name of [2-methyl-4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-3,5-dinitrophenyl]methanol (CID 133449049) is [2-methyl-4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-3,5-dinitrophenyl]methanol.
What is the SMILES notation for [2-methyl-4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-3,5-dinitrophenyl]methanol?
The canonical SMILES for [2-methyl-4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-3,5-dinitrophenyl]methanol is Cc1c(CO)cc([N+](=O)[O-])c(NCc2cn(C)nc2-c2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of [2-methyl-4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-3,5-dinitrophenyl]methanol?
The InChIKey is KADPKOLQLNVZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O5/c1-12-14(11-25)8-16(23(26)27)18(19(12)24(28)29)20-9-15-10-22(2)21-17(15)13-6-4-3-5-7-13/h3-8,10,20,25H,9,11H2,1-2H3.
What are the key properties of [2-methyl-4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-3,5-dinitrophenyl]methanol?
[2-methyl-4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-3,5-dinitrophenyl]methanol has a molecular weight of 397.39 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-3,5-dinitrophenyl]methanol is sourced from PubChem (CID 133449049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).