1-[(Z)-hept-4-en-3-ylidene]-3-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]urea

C25H31N7O — CID 123610889

IUPAC1-[(Z)-hept-4-en-3-ylidene]-3-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]urea
SMILESCC/C=C\C(CC)=NC(=O)NC1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1
InChIInChI=1S/C25H31N7O/c1-4-6-9-18(5-2)27-25(33)28-19-13-16-32(17-14-19)24-21-11-8-7-10-20(21)23(29-30-24)22-12-15-26-31(22)3/h6-12,15,19H,4-5,13-14,16-17H2,1-3H3,(H,28,33)/b9-6-,27-18?
InChIKeyBJSLCJICYGCUPC-LIXBFLFPSA-N
MW445.57 g/mol
LogP4.53
Rot. Bonds6

About 1-[(Z)-hept-4-en-3-ylidene]-3-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]urea

1-[(Z)-hept-4-en-3-ylidene]-3-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]urea (PubChem CID 123610889) has the molecular formula C25H31N7O and a molecular weight of 445.57 g/mol. Its IUPAC name is 1-[(Z)-hept-4-en-3-ylidene]-3-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]urea.

Molecular Properties

Compound Name1-[(Z)-hept-4-en-3-ylidene]-3-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]urea
PubChem CID123610889
Molecular FormulaC25H31N7O
Molecular Weight445.57 g/mol
Exact Mass445.26
IUPAC Name1-[(Z)-hept-4-en-3-ylidene]-3-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]urea
SMILESCC/C=C\C(CC)=NC(=O)NC1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1
InChIInChI=1S/C25H31N7O/c1-4-6-9-18(5-2)27-25(33)28-19-13-16-32(17-14-19)24-21-11-8-7-10-20(21)23(29-30-24)22-12-15-26-31(22)3/h6-12,15,19H,4-5,13-14,16-17H2,1-3H3,(H,28,33)/b9-6-,27-18?
InChIKeyBJSLCJICYGCUPC-LIXBFLFPSA-N
XLogP4.53
TPSA88.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-hept-4-en-3-ylidene]-3-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]urea?
The IUPAC name of 1-[(Z)-hept-4-en-3-ylidene]-3-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]urea (CID 123610889) is 1-[(Z)-hept-4-en-3-ylidene]-3-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]urea.
What is the SMILES notation for 1-[(Z)-hept-4-en-3-ylidene]-3-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]urea?
The canonical SMILES for 1-[(Z)-hept-4-en-3-ylidene]-3-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]urea is CC/C=C\C(CC)=NC(=O)NC1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1.
What is the InChIKey of 1-[(Z)-hept-4-en-3-ylidene]-3-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]urea?
The InChIKey is BJSLCJICYGCUPC-LIXBFLFPSA-N. The full InChI is InChI=1S/C25H31N7O/c1-4-6-9-18(5-2)27-25(33)28-19-13-16-32(17-14-19)24-21-11-8-7-10-20(21)23(29-30-24)22-12-15-26-31(22)3/h6-12,15,19H,4-5,13-14,16-17H2,1-3H3,(H,28,33)/b9-6-,27-18?.
What are the key properties of 1-[(Z)-hept-4-en-3-ylidene]-3-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]urea?
1-[(Z)-hept-4-en-3-ylidene]-3-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]urea has a molecular weight of 445.57 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-hept-4-en-3-ylidene]-3-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]urea is sourced from PubChem (CID 123610889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).