4-[bis[di(propan-2-yl)amino]-methoxy-λ5-phosphanylidene]-3-methyl-5-oxopyrazole-1-carboxamide

C18H36N5O3P — CID 25181012

IUPAC4-[bis[di(propan-2-yl)amino]-methoxy-λ5-phosphanylidene]-3-methyl-5-oxopyrazole-1-carboxamide
SMILESCOP(=C1C(=O)N(C(N)=O)N=C1C)(N(C(C)C)C(C)C)N(C(C)C)C(C)C
InChIInChI=1S/C18H36N5O3P/c1-11(2)22(12(3)4)27(26-10,23(13(5)6)14(7)8)16-15(9)20-21(17(16)24)18(19)25/h11-14H,1-10H3,(H2,19,25)
InChIKeyOOHBAGKUXKHMJG-UHFFFAOYSA-N
MW401.49 g/mol
LogP3.10
Rot. Bonds7

About 4-[bis[di(propan-2-yl)amino]-methoxy-λ5-phosphanylidene]-3-methyl-5-oxopyrazole-1-carboxamide

4-[bis[di(propan-2-yl)amino]-methoxy-λ5-phosphanylidene]-3-methyl-5-oxopyrazole-1-carboxamide (PubChem CID 25181012) has the molecular formula C18H36N5O3P and a molecular weight of 401.49 g/mol. Its IUPAC name is 4-[bis[di(propan-2-yl)amino]-methoxy-λ5-phosphanylidene]-3-methyl-5-oxopyrazole-1-carboxamide.

Molecular Properties

Compound Name4-[bis[di(propan-2-yl)amino]-methoxy-λ5-phosphanylidene]-3-methyl-5-oxopyrazole-1-carboxamide
PubChem CID25181012
Molecular FormulaC18H36N5O3P
Molecular Weight401.49 g/mol
Exact Mass401.26
IUPAC Name4-[bis[di(propan-2-yl)amino]-methoxy-λ5-phosphanylidene]-3-methyl-5-oxopyrazole-1-carboxamide
SMILESCOP(=C1C(=O)N(C(N)=O)N=C1C)(N(C(C)C)C(C)C)N(C(C)C)C(C)C
InChIInChI=1S/C18H36N5O3P/c1-11(2)22(12(3)4)27(26-10,23(13(5)6)14(7)8)16-15(9)20-21(17(16)24)18(19)25/h11-14H,1-10H3,(H2,19,25)
InChIKeyOOHBAGKUXKHMJG-UHFFFAOYSA-N
XLogP3.10
TPSA91.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_fives(89)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[bis[di(propan-2-yl)amino]-methoxy-λ5-phosphanylidene]-3-methyl-5-oxopyrazole-1-carboxamide?
The IUPAC name of 4-[bis[di(propan-2-yl)amino]-methoxy-λ5-phosphanylidene]-3-methyl-5-oxopyrazole-1-carboxamide (CID 25181012) is 4-[bis[di(propan-2-yl)amino]-methoxy-λ5-phosphanylidene]-3-methyl-5-oxopyrazole-1-carboxamide.
What is the SMILES notation for 4-[bis[di(propan-2-yl)amino]-methoxy-λ5-phosphanylidene]-3-methyl-5-oxopyrazole-1-carboxamide?
The canonical SMILES for 4-[bis[di(propan-2-yl)amino]-methoxy-λ5-phosphanylidene]-3-methyl-5-oxopyrazole-1-carboxamide is COP(=C1C(=O)N(C(N)=O)N=C1C)(N(C(C)C)C(C)C)N(C(C)C)C(C)C.
What is the InChIKey of 4-[bis[di(propan-2-yl)amino]-methoxy-λ5-phosphanylidene]-3-methyl-5-oxopyrazole-1-carboxamide?
The InChIKey is OOHBAGKUXKHMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N5O3P/c1-11(2)22(12(3)4)27(26-10,23(13(5)6)14(7)8)16-15(9)20-21(17(16)24)18(19)25/h11-14H,1-10H3,(H2,19,25).
What are the key properties of 4-[bis[di(propan-2-yl)amino]-methoxy-λ5-phosphanylidene]-3-methyl-5-oxopyrazole-1-carboxamide?
4-[bis[di(propan-2-yl)amino]-methoxy-λ5-phosphanylidene]-3-methyl-5-oxopyrazole-1-carboxamide has a molecular weight of 401.49 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis[di(propan-2-yl)amino]-methoxy-λ5-phosphanylidene]-3-methyl-5-oxopyrazole-1-carboxamide is sourced from PubChem (CID 25181012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).