N-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxyphenyl]-1-methyl-3-oxo-2-phenylpyrazole-4-carboxamide

C27H23N7O4 — CID 72737557

IUPACN-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxyphenyl]-1-methyl-3-oxo-2-phenylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2ccc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)cc2)c(=O)n1-c1ccccc1
InChIInChI=1S/C27H23N7O4/c1-32-15-21(27(37)34(32)19-5-3-2-4-6-19)26(36)28-18-9-11-20(12-10-18)38-24-14-13-23-29-22(16-33(23)31-24)30-25(35)17-7-8-17/h2-6,9-17H,7-8H2,1H3,(H,28,36)(H,30,35)
InChIKeyKMSULJIFXXDZAE-UHFFFAOYSA-N
MW509.53 g/mol
LogP3.61
Rot. Bonds7

About N-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxyphenyl]-1-methyl-3-oxo-2-phenylpyrazole-4-carboxamide

N-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxyphenyl]-1-methyl-3-oxo-2-phenylpyrazole-4-carboxamide (PubChem CID 72737557) has the molecular formula C27H23N7O4 and a molecular weight of 509.53 g/mol. Its IUPAC name is N-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxyphenyl]-1-methyl-3-oxo-2-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxyphenyl]-1-methyl-3-oxo-2-phenylpyrazole-4-carboxamide
PubChem CID72737557
Molecular FormulaC27H23N7O4
Molecular Weight509.53 g/mol
Exact Mass509.18
IUPAC NameN-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxyphenyl]-1-methyl-3-oxo-2-phenylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2ccc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)cc2)c(=O)n1-c1ccccc1
InChIInChI=1S/C27H23N7O4/c1-32-15-21(27(37)34(32)19-5-3-2-4-6-19)26(36)28-18-9-11-20(12-10-18)38-24-14-13-23-29-22(16-33(23)31-24)30-25(35)17-7-8-17/h2-6,9-17H,7-8H2,1H3,(H,28,36)(H,30,35)
InChIKeyKMSULJIFXXDZAE-UHFFFAOYSA-N
XLogP3.61
TPSA124.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.53
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxyphenyl]-1-methyl-3-oxo-2-phenylpyrazole-4-carboxamide?
The IUPAC name of N-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxyphenyl]-1-methyl-3-oxo-2-phenylpyrazole-4-carboxamide (CID 72737557) is N-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxyphenyl]-1-methyl-3-oxo-2-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxyphenyl]-1-methyl-3-oxo-2-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxyphenyl]-1-methyl-3-oxo-2-phenylpyrazole-4-carboxamide is Cn1cc(C(=O)Nc2ccc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)cc2)c(=O)n1-c1ccccc1.
What is the InChIKey of N-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxyphenyl]-1-methyl-3-oxo-2-phenylpyrazole-4-carboxamide?
The InChIKey is KMSULJIFXXDZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N7O4/c1-32-15-21(27(37)34(32)19-5-3-2-4-6-19)26(36)28-18-9-11-20(12-10-18)38-24-14-13-23-29-22(16-33(23)31-24)30-25(35)17-7-8-17/h2-6,9-17H,7-8H2,1H3,(H,28,36)(H,30,35).
What are the key properties of N-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxyphenyl]-1-methyl-3-oxo-2-phenylpyrazole-4-carboxamide?
N-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxyphenyl]-1-methyl-3-oxo-2-phenylpyrazole-4-carboxamide has a molecular weight of 509.53 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxyphenyl]-1-methyl-3-oxo-2-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 72737557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).