1-[[2-(1-amino-3-iminoprop-1-enoxy)phenyl]methyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea

C25H30N6O2 — CID 173490347

IUPAC1-[[2-(1-amino-3-iminoprop-1-enoxy)phenyl]methyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea
SMILES[H]/N=C/C=C(N)Oc1ccccc1CNC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(C)cc1
InChIInChI=1S/C25H30N6O2/c1-17-9-11-19(12-10-17)31-23(15-21(30-31)25(2,3)4)29-24(32)28-16-18-7-5-6-8-20(18)33-22(27)13-14-26/h5-15,26H,16,27H2,1-4H3,(H2,28,29,32)/b22-13?,26-14+
InChIKeySMAJTVMOYOIEFQ-JWURGCMLSA-N
MW446.56 g/mol
LogP4.63
Rot. Bonds7

About 1-[[2-(1-amino-3-iminoprop-1-enoxy)phenyl]methyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea

1-[[2-(1-amino-3-iminoprop-1-enoxy)phenyl]methyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea (PubChem CID 173490347) has the molecular formula C25H30N6O2 and a molecular weight of 446.56 g/mol. Its IUPAC name is 1-[[2-(1-amino-3-iminoprop-1-enoxy)phenyl]methyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[[2-(1-amino-3-iminoprop-1-enoxy)phenyl]methyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea
PubChem CID173490347
Molecular FormulaC25H30N6O2
Molecular Weight446.56 g/mol
Exact Mass446.24
IUPAC Name1-[[2-(1-amino-3-iminoprop-1-enoxy)phenyl]methyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea
SMILES[H]/N=C/C=C(N)Oc1ccccc1CNC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(C)cc1
InChIInChI=1S/C25H30N6O2/c1-17-9-11-19(12-10-17)31-23(15-21(30-31)25(2,3)4)29-24(32)28-16-18-7-5-6-8-20(18)33-22(27)13-14-26/h5-15,26H,16,27H2,1-4H3,(H2,28,29,32)/b22-13?,26-14+
InChIKeySMAJTVMOYOIEFQ-JWURGCMLSA-N
XLogP4.63
TPSA118.05 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 54.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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CID 59151983
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[2-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyphenyl]methyl]urea
CID 59151778
methyl N-[6-[2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]phenoxy]-1,3-benzothiazol-2-yl]carbamate
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1-[[2-[2-(4-acetylpiperazin-1-yl)pyrimidin-4-yl]oxyphenyl]methyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea
CID 59151890
[2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-(trifluoromethyl)phenyl] (Z)-3-amino-N-(1-chloroethenyl)prop-2-enimidate
CID 173490338
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1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[5-chloro-2-[(2-chloropyrimidin-4-yl)-methylamino]phenyl]methyl]urea
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CID 91309352
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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(1-amino-3-iminoprop-1-enoxy)phenyl]methyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea?
The IUPAC name of 1-[[2-(1-amino-3-iminoprop-1-enoxy)phenyl]methyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea (CID 173490347) is 1-[[2-(1-amino-3-iminoprop-1-enoxy)phenyl]methyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea.
What is the SMILES notation for 1-[[2-(1-amino-3-iminoprop-1-enoxy)phenyl]methyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea?
The canonical SMILES for 1-[[2-(1-amino-3-iminoprop-1-enoxy)phenyl]methyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea is [H]/N=C/C=C(N)Oc1ccccc1CNC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(C)cc1.
What is the InChIKey of 1-[[2-(1-amino-3-iminoprop-1-enoxy)phenyl]methyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea?
The InChIKey is SMAJTVMOYOIEFQ-JWURGCMLSA-N. The full InChI is InChI=1S/C25H30N6O2/c1-17-9-11-19(12-10-17)31-23(15-21(30-31)25(2,3)4)29-24(32)28-16-18-7-5-6-8-20(18)33-22(27)13-14-26/h5-15,26H,16,27H2,1-4H3,(H2,28,29,32)/b22-13?,26-14+.
What are the key properties of 1-[[2-(1-amino-3-iminoprop-1-enoxy)phenyl]methyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea?
1-[[2-(1-amino-3-iminoprop-1-enoxy)phenyl]methyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea has a molecular weight of 446.56 g/mol, XLogP of 4.63, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(1-amino-3-iminoprop-1-enoxy)phenyl]methyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea is sourced from PubChem (CID 173490347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).