N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide

C25H27N5O2 — CID 146487675

IUPACN-[(1S,2S)-2-hydroxycyclohexyl]-4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide
SMILESCn1cc(-c2ccc(Cc3cc(C(=O)N[C@H]4CCCC[C@@H]4O)nn4cccc34)cc2)cn1
InChIInChI=1S/C25H27N5O2/c1-29-16-20(15-26-29)18-10-8-17(9-11-18)13-19-14-22(28-30-12-4-6-23(19)30)25(32)27-21-5-2-3-7-24(21)31/h4,6,8-12,14-16,21,24,31H,2-3,5,7,13H2,1H3,(H,27,32)/t21-,24-/m0/s1
InChIKeyZSJULDPKANDWOC-URXFXBBRSA-N
MW429.52 g/mol
LogP3.36
Rot. Bonds5

About N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide

N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide (PubChem CID 146487675) has the molecular formula C25H27N5O2 and a molecular weight of 429.52 g/mol. Its IUPAC name is N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-hydroxycyclohexyl]-4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide
PubChem CID146487675
Molecular FormulaC25H27N5O2
Molecular Weight429.52 g/mol
Exact Mass429.22
IUPAC NameN-[(1S,2S)-2-hydroxycyclohexyl]-4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide
SMILESCn1cc(-c2ccc(Cc3cc(C(=O)N[C@H]4CCCC[C@@H]4O)nn4cccc34)cc2)cn1
InChIInChI=1S/C25H27N5O2/c1-29-16-20(15-26-29)18-10-8-17(9-11-18)13-19-14-22(28-30-12-4-6-23(19)30)25(32)27-21-5-2-3-7-24(21)31/h4,6,8-12,14-16,21,24,31H,2-3,5,7,13H2,1H3,(H,27,32)/t21-,24-/m0/s1
InChIKeyZSJULDPKANDWOC-URXFXBBRSA-N
XLogP3.36
TPSA84.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide?
The IUPAC name of N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide (CID 146487675) is N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide.
What is the SMILES notation for N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide?
The canonical SMILES for N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide is Cn1cc(-c2ccc(Cc3cc(C(=O)N[C@H]4CCCC[C@@H]4O)nn4cccc34)cc2)cn1.
What is the InChIKey of N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide?
The InChIKey is ZSJULDPKANDWOC-URXFXBBRSA-N. The full InChI is InChI=1S/C25H27N5O2/c1-29-16-20(15-26-29)18-10-8-17(9-11-18)13-19-14-22(28-30-12-4-6-23(19)30)25(32)27-21-5-2-3-7-24(21)31/h4,6,8-12,14-16,21,24,31H,2-3,5,7,13H2,1H3,(H,27,32)/t21-,24-/m0/s1.
What are the key properties of N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide?
N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide has a molecular weight of 429.52 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide is sourced from PubChem (CID 146487675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).