4-[5-(3-nonan-3-ylpyrazol-1-yl)-2-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine

C31H44N6O — CID 168921937

IUPAC4-[5-(3-nonan-3-ylpyrazol-1-yl)-2-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine
SMILESC/C=C\C(=C/C=C/CC)c1cc2nc(-n3ccc(C(CC)CCCCCC)n3)cc(N3CCOCC3)n2n1
InChIInChI=1S/C31H44N6O/c1-5-9-11-13-15-25(8-4)27-17-18-36(33-27)29-24-31(35-19-21-38-22-20-35)37-30(32-29)23-28(34-37)26(14-7-3)16-12-10-6-2/h7,10,12,14,16-18,23-25H,5-6,8-9,11,13,15,19-22H2,1-4H3/b12-10+,14-7-,26-16+
InChIKeyOGIIKOCAWNKFMK-RVDXCLGMSA-N
MW516.73 g/mol
LogP7.14
Rot. Bonds13

About 4-[5-(3-nonan-3-ylpyrazol-1-yl)-2-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine

4-[5-(3-nonan-3-ylpyrazol-1-yl)-2-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine (PubChem CID 168921937) has the molecular formula C31H44N6O and a molecular weight of 516.73 g/mol. Its IUPAC name is 4-[5-(3-nonan-3-ylpyrazol-1-yl)-2-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine.

Molecular Properties

Compound Name4-[5-(3-nonan-3-ylpyrazol-1-yl)-2-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine
PubChem CID168921937
Molecular FormulaC31H44N6O
Molecular Weight516.73 g/mol
Exact Mass516.36
IUPAC Name4-[5-(3-nonan-3-ylpyrazol-1-yl)-2-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine
SMILESC/C=C\C(=C/C=C/CC)c1cc2nc(-n3ccc(C(CC)CCCCCC)n3)cc(N3CCOCC3)n2n1
InChIInChI=1S/C31H44N6O/c1-5-9-11-13-15-25(8-4)27-17-18-36(33-27)29-24-31(35-19-21-38-22-20-35)37-30(32-29)23-28(34-37)26(14-7-3)16-12-10-6-2/h7,10,12,14,16-18,23-25H,5-6,8-9,11,13,15,19-22H2,1-4H3/b12-10+,14-7-,26-16+
InChIKeyOGIIKOCAWNKFMK-RVDXCLGMSA-N
XLogP7.14
TPSA60.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.73
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[5-methyl-2-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine
CID 168921751
trimethyl-[7-morpholin-4-yl-2-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]stannane
CID 168921770
[7-morpholin-4-yl-2-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]methanamine
CID 168921720
4-[5-(nitromethyl)-2-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine
CID 168921714
N-methyl-1-(3-methylphenyl)-2-[7-morpholin-4-yl-2-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]oxyethanamine
CID 168921979
4-[5-(2-methyl-3-piperidin-3-yl-3H-pyrazol-1-yl)-2-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine
CID 168921700
5-[3-(3-methylphenyl)pyrazol-1-yl]-7-morpholin-4-yl-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 166165027
N,N-dimethyl-5-[3-(3-methylphenyl)pyrazol-1-yl]-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 166165086
N-cyclopentyl-N-methyl-5-[3-(3-methylphenyl)pyrazol-1-yl]-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 166165077
N-cyclopentyl-7-morpholin-4-yl-5-(3-phenylpyrazol-1-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 166165038
4-[5-[3-(3-methylphenyl)pyrazol-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]morpholine
CID 163266571
4-[2-(2,5-dimethylpyrazol-3-yl)-5-[3-(3-methylphenyl)pyrazol-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine
CID 166064352

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-nonan-3-ylpyrazol-1-yl)-2-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine?
The IUPAC name of 4-[5-(3-nonan-3-ylpyrazol-1-yl)-2-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine (CID 168921937) is 4-[5-(3-nonan-3-ylpyrazol-1-yl)-2-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine.
What is the SMILES notation for 4-[5-(3-nonan-3-ylpyrazol-1-yl)-2-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine?
The canonical SMILES for 4-[5-(3-nonan-3-ylpyrazol-1-yl)-2-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine is C/C=C\C(=C/C=C/CC)c1cc2nc(-n3ccc(C(CC)CCCCCC)n3)cc(N3CCOCC3)n2n1.
What is the InChIKey of 4-[5-(3-nonan-3-ylpyrazol-1-yl)-2-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine?
The InChIKey is OGIIKOCAWNKFMK-RVDXCLGMSA-N. The full InChI is InChI=1S/C31H44N6O/c1-5-9-11-13-15-25(8-4)27-17-18-36(33-27)29-24-31(35-19-21-38-22-20-35)37-30(32-29)23-28(34-37)26(14-7-3)16-12-10-6-2/h7,10,12,14,16-18,23-25H,5-6,8-9,11,13,15,19-22H2,1-4H3/b12-10+,14-7-,26-16+.
What are the key properties of 4-[5-(3-nonan-3-ylpyrazol-1-yl)-2-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine?
4-[5-(3-nonan-3-ylpyrazol-1-yl)-2-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine has a molecular weight of 516.73 g/mol, XLogP of 7.14, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-nonan-3-ylpyrazol-1-yl)-2-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine is sourced from PubChem (CID 168921937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).