1-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-3-(4-nitrophenyl)urea

C13H15N5O4 — CID 95783435

IUPAC1-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-3-(4-nitrophenyl)urea
SMILESCn1cc([C@H](O)CNC(=O)Nc2ccc([N+](=O)[O-])cc2)cn1
InChIInChI=1S/C13H15N5O4/c1-17-8-9(6-15-17)12(19)7-14-13(20)16-10-2-4-11(5-3-10)18(21)22/h2-6,8,12,19H,7H2,1H3,(H2,14,16,20)/t12-/m1/s1
InChIKeyGBMMJTWVIAQMQC-GFCCVEGCSA-N
MW305.29 g/mol
LogP1.18
Rot. Bonds5

About 1-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-3-(4-nitrophenyl)urea

1-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-3-(4-nitrophenyl)urea (PubChem CID 95783435) has the molecular formula C13H15N5O4 and a molecular weight of 305.29 g/mol. Its IUPAC name is 1-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-3-(4-nitrophenyl)urea.

Molecular Properties

Compound Name1-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-3-(4-nitrophenyl)urea
PubChem CID95783435
Molecular FormulaC13H15N5O4
Molecular Weight305.29 g/mol
Exact Mass305.11
IUPAC Name1-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-3-(4-nitrophenyl)urea
SMILESCn1cc([C@H](O)CNC(=O)Nc2ccc([N+](=O)[O-])cc2)cn1
InChIInChI=1S/C13H15N5O4/c1-17-8-9(6-15-17)12(19)7-14-13(20)16-10-2-4-11(5-3-10)18(21)22/h2-6,8,12,19H,7H2,1H3,(H2,14,16,20)/t12-/m1/s1
InChIKeyGBMMJTWVIAQMQC-GFCCVEGCSA-N
XLogP1.18
TPSA122.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 51.18
H-Bond Donors ≤ 53
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

1-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-3-(4-nitrophenyl)urea
CID 22503929
2-[(3-chloro-5-nitro-2-pyridinyl)amino]-1-(1-methylpyrazol-4-yl)ethanol
CID 133323518
1-(3-hydroxy-2-methylpropyl)-3-(4-nitrophenyl)urea
CID 61354891
1-(2-hydroxy-3-methylpentyl)-3-(4-nitrophenyl)urea
CID 111119441
1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(4-nitrophenyl)urea
CID 60568087
1-(5-chloro-2,4-dimethoxyphenyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]urea
CID 166231091
1-(1-methylpyrazol-4-yl)-2-[4-nitro-3-(trifluoromethyl)anilino]ethanol
CID 71925169
1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-3-(4-nitrophenyl)urea
CID 42944329
1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]urea
CID 95782860
1-(1-methylpyrazol-4-yl)-2-[(3-nitro-2-pyridinyl)amino]ethanol
CID 133323532
1-[1-[2-(4-nitrophenyl)ethyl]pyrazol-4-yl]propan-1-ol
CID 62732008
2-(4-chloro-2-nitroanilino)-1-(1-methylpyrazol-4-yl)ethanol
CID 133323465

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-3-(4-nitrophenyl)urea?
The IUPAC name of 1-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-3-(4-nitrophenyl)urea (CID 95783435) is 1-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-3-(4-nitrophenyl)urea.
What is the SMILES notation for 1-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-3-(4-nitrophenyl)urea?
The canonical SMILES for 1-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-3-(4-nitrophenyl)urea is Cn1cc([C@H](O)CNC(=O)Nc2ccc([N+](=O)[O-])cc2)cn1.
What is the InChIKey of 1-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-3-(4-nitrophenyl)urea?
The InChIKey is GBMMJTWVIAQMQC-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H15N5O4/c1-17-8-9(6-15-17)12(19)7-14-13(20)16-10-2-4-11(5-3-10)18(21)22/h2-6,8,12,19H,7H2,1H3,(H2,14,16,20)/t12-/m1/s1.
What are the key properties of 1-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-3-(4-nitrophenyl)urea?
1-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-3-(4-nitrophenyl)urea has a molecular weight of 305.29 g/mol, XLogP of 1.18, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-3-(4-nitrophenyl)urea is sourced from PubChem (CID 95783435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).