4-[1-[1-[4-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]phenyl]ethyl]pyrazol-4-yl]-6-[2-(methoxymethoxy)phenyl]pyridazin-3-amine

C32H41N5O3Si — CID 153436944

IUPAC4-[1-[1-[4-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]phenyl]ethyl]pyrazol-4-yl]-6-[2-(methoxymethoxy)phenyl]pyridazin-3-amine
SMILESCOCOc1ccccc1-c1cc(-c2cnn(C(C)c3ccc(/C=C/CO[Si](C)(C)C(C)(C)C)cc3)c2)c(N)nn1
InChIInChI=1S/C32H41N5O3Si/c1-23(25-16-14-24(15-17-25)11-10-18-40-41(6,7)32(2,3)4)37-21-26(20-34-37)28-19-29(35-36-31(28)33)27-12-8-9-13-30(27)39-22-38-5/h8-17,19-21,23H,18,22H2,1-7H3,(H2,33,36)/b11-10+
InChIKeyCRGCZJKDCNTSIB-ZHACJKMWSA-N
MW571.80 g/mol
LogP7.22
Rot. Bonds11

About 4-[1-[1-[4-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]phenyl]ethyl]pyrazol-4-yl]-6-[2-(methoxymethoxy)phenyl]pyridazin-3-amine

4-[1-[1-[4-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]phenyl]ethyl]pyrazol-4-yl]-6-[2-(methoxymethoxy)phenyl]pyridazin-3-amine (PubChem CID 153436944) has the molecular formula C32H41N5O3Si and a molecular weight of 571.80 g/mol. Its IUPAC name is 4-[1-[1-[4-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]phenyl]ethyl]pyrazol-4-yl]-6-[2-(methoxymethoxy)phenyl]pyridazin-3-amine.

Molecular Properties

Compound Name4-[1-[1-[4-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]phenyl]ethyl]pyrazol-4-yl]-6-[2-(methoxymethoxy)phenyl]pyridazin-3-amine
PubChem CID153436944
Molecular FormulaC32H41N5O3Si
Molecular Weight571.80 g/mol
Exact Mass571.30
IUPAC Name4-[1-[1-[4-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]phenyl]ethyl]pyrazol-4-yl]-6-[2-(methoxymethoxy)phenyl]pyridazin-3-amine
SMILESCOCOc1ccccc1-c1cc(-c2cnn(C(C)c3ccc(/C=C/CO[Si](C)(C)C(C)(C)C)cc3)c2)c(N)nn1
InChIInChI=1S/C32H41N5O3Si/c1-23(25-16-14-24(15-17-25)11-10-18-40-41(6,7)32(2,3)4)37-21-26(20-34-37)28-19-29(35-36-31(28)33)27-12-8-9-13-30(27)39-22-38-5/h8-17,19-21,23H,18,22H2,1-7H3,(H2,33,36)/b11-10+
InChIKeyCRGCZJKDCNTSIB-ZHACJKMWSA-N
XLogP7.22
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.80
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-[4-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]phenyl]ethyl]pyrazol-4-yl]-6-[2-(methoxymethoxy)phenyl]pyridazin-3-amine?
The IUPAC name of 4-[1-[1-[4-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]phenyl]ethyl]pyrazol-4-yl]-6-[2-(methoxymethoxy)phenyl]pyridazin-3-amine (CID 153436944) is 4-[1-[1-[4-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]phenyl]ethyl]pyrazol-4-yl]-6-[2-(methoxymethoxy)phenyl]pyridazin-3-amine.
What is the SMILES notation for 4-[1-[1-[4-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]phenyl]ethyl]pyrazol-4-yl]-6-[2-(methoxymethoxy)phenyl]pyridazin-3-amine?
The canonical SMILES for 4-[1-[1-[4-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]phenyl]ethyl]pyrazol-4-yl]-6-[2-(methoxymethoxy)phenyl]pyridazin-3-amine is COCOc1ccccc1-c1cc(-c2cnn(C(C)c3ccc(/C=C/CO[Si](C)(C)C(C)(C)C)cc3)c2)c(N)nn1.
What is the InChIKey of 4-[1-[1-[4-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]phenyl]ethyl]pyrazol-4-yl]-6-[2-(methoxymethoxy)phenyl]pyridazin-3-amine?
The InChIKey is CRGCZJKDCNTSIB-ZHACJKMWSA-N. The full InChI is InChI=1S/C32H41N5O3Si/c1-23(25-16-14-24(15-17-25)11-10-18-40-41(6,7)32(2,3)4)37-21-26(20-34-37)28-19-29(35-36-31(28)33)27-12-8-9-13-30(27)39-22-38-5/h8-17,19-21,23H,18,22H2,1-7H3,(H2,33,36)/b11-10+.
What are the key properties of 4-[1-[1-[4-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]phenyl]ethyl]pyrazol-4-yl]-6-[2-(methoxymethoxy)phenyl]pyridazin-3-amine?
4-[1-[1-[4-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]phenyl]ethyl]pyrazol-4-yl]-6-[2-(methoxymethoxy)phenyl]pyridazin-3-amine has a molecular weight of 571.80 g/mol, XLogP of 7.22, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1-[4-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]phenyl]ethyl]pyrazol-4-yl]-6-[2-(methoxymethoxy)phenyl]pyridazin-3-amine is sourced from PubChem (CID 153436944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).