1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-3-(3-pyrrol-1-ylpropyl)urea

C17H27N5O — CID 122563299

IUPAC1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-3-(3-pyrrol-1-ylpropyl)urea
SMILESCN(Cc1cc(C(C)(C)C)n[nH]1)C(=O)NCCCn1cccc1
InChIInChI=1S/C17H27N5O/c1-17(2,3)15-12-14(19-20-15)13-21(4)16(23)18-8-7-11-22-9-5-6-10-22/h5-6,9-10,12H,7-8,11,13H2,1-4H3,(H,18,23)(H,19,20)
InChIKeyBFUGYNNDSVPZSN-UHFFFAOYSA-N
MW317.44 g/mol
LogP2.74
Rot. Bonds6

About 1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-3-(3-pyrrol-1-ylpropyl)urea

1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-3-(3-pyrrol-1-ylpropyl)urea (PubChem CID 122563299) has the molecular formula C17H27N5O and a molecular weight of 317.44 g/mol. Its IUPAC name is 1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-3-(3-pyrrol-1-ylpropyl)urea.

Molecular Properties

Compound Name1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-3-(3-pyrrol-1-ylpropyl)urea
PubChem CID122563299
Molecular FormulaC17H27N5O
Molecular Weight317.44 g/mol
Exact Mass317.22
IUPAC Name1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-3-(3-pyrrol-1-ylpropyl)urea
SMILESCN(Cc1cc(C(C)(C)C)n[nH]1)C(=O)NCCCn1cccc1
InChIInChI=1S/C17H27N5O/c1-17(2,3)15-12-14(19-20-15)13-21(4)16(23)18-8-7-11-22-9-5-6-10-22/h5-6,9-10,12H,7-8,11,13H2,1-4H3,(H,18,23)(H,19,20)
InChIKeyBFUGYNNDSVPZSN-UHFFFAOYSA-N
XLogP2.74
TPSA65.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-3-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methyl]urea
CID 122562908
1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-3-(3-pyrazol-1-ylphenyl)urea
CID 74233918
3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]propanoic acid
CID 120586281
1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-3-(3-methylsulfanylphenyl)urea
CID 72919468
1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-methylurea
CID 122572597
1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-3-[4-(5-methyltetrazol-1-yl)phenyl]urea
CID 118772140
N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-3-(1,2,4-triazol-4-yl)benzamide
CID 56745611
N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-4-(1,2,4-triazol-4-yl)benzamide
CID 50982286
3-(dimethylamino)-N-(3-pyrrol-1-ylpropyl)benzamide
CID 90500669
N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-1H-indole-6-carboxamide
CID 91790635
N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-(3,6-dioxo-1H-pyridazin-2-yl)-N-methylacetamide
CID 56718362
1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-[(2R)-2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl]-1-methylurea
CID 97273570

Frequently Asked Questions

What is the IUPAC name of 1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-3-(3-pyrrol-1-ylpropyl)urea?
The IUPAC name of 1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-3-(3-pyrrol-1-ylpropyl)urea (CID 122563299) is 1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-3-(3-pyrrol-1-ylpropyl)urea.
What is the SMILES notation for 1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-3-(3-pyrrol-1-ylpropyl)urea?
The canonical SMILES for 1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-3-(3-pyrrol-1-ylpropyl)urea is CN(Cc1cc(C(C)(C)C)n[nH]1)C(=O)NCCCn1cccc1.
What is the InChIKey of 1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-3-(3-pyrrol-1-ylpropyl)urea?
The InChIKey is BFUGYNNDSVPZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O/c1-17(2,3)15-12-14(19-20-15)13-21(4)16(23)18-8-7-11-22-9-5-6-10-22/h5-6,9-10,12H,7-8,11,13H2,1-4H3,(H,18,23)(H,19,20).
What are the key properties of 1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-3-(3-pyrrol-1-ylpropyl)urea?
1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-3-(3-pyrrol-1-ylpropyl)urea has a molecular weight of 317.44 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-3-(3-pyrrol-1-ylpropyl)urea is sourced from PubChem (CID 122563299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).