N-[(2R)-butan-2-yl]-4-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperazine-1-carboxamide

C23H31N7O — CID 92707655

IUPACN-[(2R)-butan-2-yl]-4-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperazine-1-carboxamide
SMILESCC[C@@H](C)NC(=O)N1CCN(c2nnc(C)c3c(C)n(-c4ccc(C)cc4)nc23)CC1
InChIInChI=1S/C23H31N7O/c1-6-16(3)24-23(31)29-13-11-28(12-14-29)22-21-20(17(4)25-26-22)18(5)30(27-21)19-9-7-15(2)8-10-19/h7-10,16H,6,11-14H2,1-5H3,(H,24,31)/t16-/m1/s1
InChIKeyACEVFLOGPOMUEC-MRXNPFEDSA-N
MW421.55 g/mol
LogP3.37
Rot. Bonds4

About N-[(2R)-butan-2-yl]-4-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperazine-1-carboxamide

N-[(2R)-butan-2-yl]-4-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperazine-1-carboxamide (PubChem CID 92707655) has the molecular formula C23H31N7O and a molecular weight of 421.55 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-4-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(2R)-butan-2-yl]-4-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperazine-1-carboxamide
PubChem CID92707655
Molecular FormulaC23H31N7O
Molecular Weight421.55 g/mol
Exact Mass421.26
IUPAC NameN-[(2R)-butan-2-yl]-4-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperazine-1-carboxamide
SMILESCC[C@@H](C)NC(=O)N1CCN(c2nnc(C)c3c(C)n(-c4ccc(C)cc4)nc23)CC1
InChIInChI=1S/C23H31N7O/c1-6-16(3)24-23(31)29-13-11-28(12-14-29)22-21-20(17(4)25-26-22)18(5)30(27-21)19-9-7-15(2)8-10-19/h7-10,16H,6,11-14H2,1-5H3,(H,24,31)/t16-/m1/s1
InChIKeyACEVFLOGPOMUEC-MRXNPFEDSA-N
XLogP3.37
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-4-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperazine-1-carboxamide?
The IUPAC name of N-[(2R)-butan-2-yl]-4-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperazine-1-carboxamide (CID 92707655) is N-[(2R)-butan-2-yl]-4-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-[(2R)-butan-2-yl]-4-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperazine-1-carboxamide?
The canonical SMILES for N-[(2R)-butan-2-yl]-4-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperazine-1-carboxamide is CC[C@@H](C)NC(=O)N1CCN(c2nnc(C)c3c(C)n(-c4ccc(C)cc4)nc23)CC1.
What is the InChIKey of N-[(2R)-butan-2-yl]-4-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperazine-1-carboxamide?
The InChIKey is ACEVFLOGPOMUEC-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H31N7O/c1-6-16(3)24-23(31)29-13-11-28(12-14-29)22-21-20(17(4)25-26-22)18(5)30(27-21)19-9-7-15(2)8-10-19/h7-10,16H,6,11-14H2,1-5H3,(H,24,31)/t16-/m1/s1.
What are the key properties of N-[(2R)-butan-2-yl]-4-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperazine-1-carboxamide?
N-[(2R)-butan-2-yl]-4-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperazine-1-carboxamide has a molecular weight of 421.55 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-butan-2-yl]-4-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperazine-1-carboxamide is sourced from PubChem (CID 92707655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).