1-methyl-1-[(1-propan-2-ylpyrazol-4-yl)methyl]-3-[(1-propylpyrazol-4-yl)methyl]urea

C16H26N6O — CID 122560302

IUPAC1-methyl-1-[(1-propan-2-ylpyrazol-4-yl)methyl]-3-[(1-propylpyrazol-4-yl)methyl]urea
SMILESCCCn1cc(CNC(=O)N(C)Cc2cnn(C(C)C)c2)cn1
InChIInChI=1S/C16H26N6O/c1-5-6-21-11-14(8-18-21)7-17-16(23)20(4)10-15-9-19-22(12-15)13(2)3/h8-9,11-13H,5-7,10H2,1-4H3,(H,17,23)
InChIKeySHFVVRIFBDGTNF-UHFFFAOYSA-N
MW318.43 g/mol
LogP2.41
Rot. Bonds7

About 1-methyl-1-[(1-propan-2-ylpyrazol-4-yl)methyl]-3-[(1-propylpyrazol-4-yl)methyl]urea

1-methyl-1-[(1-propan-2-ylpyrazol-4-yl)methyl]-3-[(1-propylpyrazol-4-yl)methyl]urea (PubChem CID 122560302) has the molecular formula C16H26N6O and a molecular weight of 318.43 g/mol. Its IUPAC name is 1-methyl-1-[(1-propan-2-ylpyrazol-4-yl)methyl]-3-[(1-propylpyrazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-methyl-1-[(1-propan-2-ylpyrazol-4-yl)methyl]-3-[(1-propylpyrazol-4-yl)methyl]urea
PubChem CID122560302
Molecular FormulaC16H26N6O
Molecular Weight318.43 g/mol
Exact Mass318.22
IUPAC Name1-methyl-1-[(1-propan-2-ylpyrazol-4-yl)methyl]-3-[(1-propylpyrazol-4-yl)methyl]urea
SMILESCCCn1cc(CNC(=O)N(C)Cc2cnn(C(C)C)c2)cn1
InChIInChI=1S/C16H26N6O/c1-5-6-21-11-14(8-18-21)7-17-16(23)20(4)10-15-9-19-22(12-15)13(2)3/h8-9,11-13H,5-7,10H2,1-4H3,(H,17,23)
InChIKeySHFVVRIFBDGTNF-UHFFFAOYSA-N
XLogP2.41
TPSA67.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.43
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-methyl-1-[(1-propan-2-ylpyrazol-4-yl)methyl]-3-[(1-propylpyrazol-4-yl)methyl]urea with MolForge

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Related Compounds

3-Cyclopentyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea
CID 38162034
1-Methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-(1-pyrazol-1-ylpropan-2-yl)urea
CID 45831715
N-[3-(4-methylpyrazol-1-yl)propyl]-3-pyrrolidin-1-ylazepane-1-carboxamide
CID 75420140
N-Cyclohexyl-N'-[(1-methyl-1H-pyrazol-4-YL)methyl]urea
CID 2932925
(8aR)-2-methyl-7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
CID 75537117
1-Methyl-3-(2-methylpropyl)-1-[(1-methylpyrazol-4-yl)methyl]urea
CID 45860366
1-cyclopentyl-3-[[(3R)-1-[(1-ethenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]methyl]urea
CID 95204025
N-[[1-(2-methoxyethyl)pyrazol-4-yl]methyl]pyrrolidine-1-carboxamide
CID 100729024
3-Ethyl-1-methyl-1-[1-(1-methylpyrazol-4-yl)ethyl]urea
CID 132284094
1-Methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 45831990
1-[(1-Methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethyl)urea
CID 47376484
N-[3-(4-methylpyrazol-1-yl)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxamide
CID 71861954

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[(1-propan-2-ylpyrazol-4-yl)methyl]-3-[(1-propylpyrazol-4-yl)methyl]urea?
The IUPAC name of 1-methyl-1-[(1-propan-2-ylpyrazol-4-yl)methyl]-3-[(1-propylpyrazol-4-yl)methyl]urea (CID 122560302) is 1-methyl-1-[(1-propan-2-ylpyrazol-4-yl)methyl]-3-[(1-propylpyrazol-4-yl)methyl]urea.
What is the SMILES notation for 1-methyl-1-[(1-propan-2-ylpyrazol-4-yl)methyl]-3-[(1-propylpyrazol-4-yl)methyl]urea?
The canonical SMILES for 1-methyl-1-[(1-propan-2-ylpyrazol-4-yl)methyl]-3-[(1-propylpyrazol-4-yl)methyl]urea is CCCn1cc(CNC(=O)N(C)Cc2cnn(C(C)C)c2)cn1.
What is the InChIKey of 1-methyl-1-[(1-propan-2-ylpyrazol-4-yl)methyl]-3-[(1-propylpyrazol-4-yl)methyl]urea?
The InChIKey is SHFVVRIFBDGTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N6O/c1-5-6-21-11-14(8-18-21)7-17-16(23)20(4)10-15-9-19-22(12-15)13(2)3/h8-9,11-13H,5-7,10H2,1-4H3,(H,17,23).
What are the key properties of 1-methyl-1-[(1-propan-2-ylpyrazol-4-yl)methyl]-3-[(1-propylpyrazol-4-yl)methyl]urea?
1-methyl-1-[(1-propan-2-ylpyrazol-4-yl)methyl]-3-[(1-propylpyrazol-4-yl)methyl]urea has a molecular weight of 318.43 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[(1-propan-2-ylpyrazol-4-yl)methyl]-3-[(1-propylpyrazol-4-yl)methyl]urea is sourced from PubChem (CID 122560302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).