1-tert-butyl-3-[(5-methoxy-1-methylpyrazol-3-yl)methyl]urea

C11H20N4O2 — CID 114255729

IUPAC1-tert-butyl-3-[(5-methoxy-1-methylpyrazol-3-yl)methyl]urea
SMILESCOc1cc(CNC(=O)NC(C)(C)C)nn1C
InChIInChI=1S/C11H20N4O2/c1-11(2,3)13-10(16)12-7-8-6-9(17-5)15(4)14-8/h6H,7H2,1-5H3,(H2,12,13,16)
InChIKeyJPVAITAYAVUNRX-UHFFFAOYSA-N
MW240.31 g/mol
LogP1.03
Rot. Bonds3

About 1-tert-butyl-3-[(5-methoxy-1-methylpyrazol-3-yl)methyl]urea

1-tert-butyl-3-[(5-methoxy-1-methylpyrazol-3-yl)methyl]urea (PubChem CID 114255729) has the molecular formula C11H20N4O2 and a molecular weight of 240.31 g/mol. Its IUPAC name is 1-tert-butyl-3-[(5-methoxy-1-methylpyrazol-3-yl)methyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[(5-methoxy-1-methylpyrazol-3-yl)methyl]urea
PubChem CID114255729
Molecular FormulaC11H20N4O2
Molecular Weight240.31 g/mol
Exact Mass240.16
IUPAC Name1-tert-butyl-3-[(5-methoxy-1-methylpyrazol-3-yl)methyl]urea
SMILESCOc1cc(CNC(=O)NC(C)(C)C)nn1C
InChIInChI=1S/C11H20N4O2/c1-11(2,3)13-10(16)12-7-8-6-9(17-5)15(4)14-8/h6H,7H2,1-5H3,(H2,12,13,16)
InChIKeyJPVAITAYAVUNRX-UHFFFAOYSA-N
XLogP1.03
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(8R)-8-ethyl-2-(3-methoxy-1-methylpyrazol-5-yl)-4-prop-2-enyl-8,9-dihydro-7H-imidazo[2,1-f]purin-5-one
CID 136019511
2-(3-methoxy-1-methylpyrazol-5-yl)-8-methyl-4-prop-2-enyl-8,9-dihydro-7H-imidazo[2,1-f]purin-5-one
CID 136025990
(8S)-8-ethyl-2-(3-methoxy-1-methylpyrazol-5-yl)-4-prop-2-enyl-8,9-dihydro-7H-imidazo[2,1-f]purin-5-one
CID 136026133
8-ethyl-2-(3-methoxy-1-methylpyrazol-5-yl)-4-prop-2-enyl-8,9-dihydro-7H-imidazo[2,1-f]purin-5-one
CID 136086901
(8R)-8-ethyl-2-(3-methoxy-1-methylpyrazol-5-yl)-4-prop-2-enyl-2,7,8,9-tetrahydro-1H-imidazo[2,1-f]purin-5-one
CID 123682558
8-ethyl-2-(3-methoxy-1-methylpyrazol-5-yl)-4-prop-2-enyl-2,7,8,9-tetrahydro-1H-imidazo[2,1-f]purin-5-one
CID 123959520
N-hexyl-3-methoxy-5-methylpyrazole-1-carboxamide
CID 132597457
N-hexyl-5-methoxy-3-methylpyrazole-1-carboxamide
CID 134846788
6-chloro-5-fluoro-3-[(5-methoxy-1-methylpyrazol-3-yl)methyl]-1H-pyrimidine-2,4-dione
CID 114256777
2,2,2-trifluoro-N-[(5-methoxy-1-methylpyrazol-3-yl)methyl]acetamide
CID 130497701
[5-(Aminomethyl)-1-methylpyrazol-3-yl] carbamate
CID 70271900
(3-methoxy-1-methyl-1H-pyrazol-5-yl)methanamine
CID 83851744

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[(5-methoxy-1-methylpyrazol-3-yl)methyl]urea?
The IUPAC name of 1-tert-butyl-3-[(5-methoxy-1-methylpyrazol-3-yl)methyl]urea (CID 114255729) is 1-tert-butyl-3-[(5-methoxy-1-methylpyrazol-3-yl)methyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[(5-methoxy-1-methylpyrazol-3-yl)methyl]urea?
The canonical SMILES for 1-tert-butyl-3-[(5-methoxy-1-methylpyrazol-3-yl)methyl]urea is COc1cc(CNC(=O)NC(C)(C)C)nn1C.
What is the InChIKey of 1-tert-butyl-3-[(5-methoxy-1-methylpyrazol-3-yl)methyl]urea?
The InChIKey is JPVAITAYAVUNRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O2/c1-11(2,3)13-10(16)12-7-8-6-9(17-5)15(4)14-8/h6H,7H2,1-5H3,(H2,12,13,16).
What are the key properties of 1-tert-butyl-3-[(5-methoxy-1-methylpyrazol-3-yl)methyl]urea?
1-tert-butyl-3-[(5-methoxy-1-methylpyrazol-3-yl)methyl]urea has a molecular weight of 240.31 g/mol, XLogP of 1.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[(5-methoxy-1-methylpyrazol-3-yl)methyl]urea is sourced from PubChem (CID 114255729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).