2-tert-butyl-5-[7-(cyclopropylmethoxy)quinolin-3-yl]-3-imino-2-methyl-1H-pyrazol-2-ium-4-carboxamide

C22H28N5O2+ — CID 137054785

IUPAC2-tert-butyl-5-[7-(cyclopropylmethoxy)quinolin-3-yl]-3-imino-2-methyl-1H-pyrazol-2-ium-4-carboxamide
SMILES[H]/N=C1\C(C(N)=O)=C(c2cnc3cc(OCC4CC4)ccc3c2)N[N+]1(C)C(C)(C)C
InChIInChI=1S/C22H27N5O2/c1-22(2,3)27(4)20(23)18(21(24)28)19(26-27)15-9-14-7-8-16(10-17(14)25-11-15)29-12-13-5-6-13/h7-11,13H,5-6,12H2,1-4H3,(H3-,23,24,26,28)/p+1
InChIKeyHXZRGVIJDCHQTR-UHFFFAOYSA-O
MW394.50 g/mol
LogP2.96
Rot. Bonds5

About 2-tert-butyl-5-[7-(cyclopropylmethoxy)quinolin-3-yl]-3-imino-2-methyl-1H-pyrazol-2-ium-4-carboxamide

2-tert-butyl-5-[7-(cyclopropylmethoxy)quinolin-3-yl]-3-imino-2-methyl-1H-pyrazol-2-ium-4-carboxamide (PubChem CID 137054785) has the molecular formula C22H28N5O2+ and a molecular weight of 394.50 g/mol. Its IUPAC name is 2-tert-butyl-5-[7-(cyclopropylmethoxy)quinolin-3-yl]-3-imino-2-methyl-1H-pyrazol-2-ium-4-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-5-[7-(cyclopropylmethoxy)quinolin-3-yl]-3-imino-2-methyl-1H-pyrazol-2-ium-4-carboxamide
PubChem CID137054785
Molecular FormulaC22H28N5O2+
Molecular Weight394.50 g/mol
Exact Mass394.22
IUPAC Name2-tert-butyl-5-[7-(cyclopropylmethoxy)quinolin-3-yl]-3-imino-2-methyl-1H-pyrazol-2-ium-4-carboxamide
SMILES[H]/N=C1\C(C(N)=O)=C(c2cnc3cc(OCC4CC4)ccc3c2)N[N+]1(C)C(C)(C)C
InChIInChI=1S/C22H27N5O2/c1-22(2,3)27(4)20(23)18(21(24)28)19(26-27)15-9-14-7-8-16(10-17(14)25-11-15)29-12-13-5-6-13/h7-11,13H,5-6,12H2,1-4H3,(H3-,23,24,26,28)/p+1
InChIKeyHXZRGVIJDCHQTR-UHFFFAOYSA-O
XLogP2.96
TPSA101.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[7-(cyclopropylmethoxy)quinolin-3-yl]-3-imino-2-methyl-1H-pyrazol-2-ium-4-carboxamide?
The IUPAC name of 2-tert-butyl-5-[7-(cyclopropylmethoxy)quinolin-3-yl]-3-imino-2-methyl-1H-pyrazol-2-ium-4-carboxamide (CID 137054785) is 2-tert-butyl-5-[7-(cyclopropylmethoxy)quinolin-3-yl]-3-imino-2-methyl-1H-pyrazol-2-ium-4-carboxamide.
What is the SMILES notation for 2-tert-butyl-5-[7-(cyclopropylmethoxy)quinolin-3-yl]-3-imino-2-methyl-1H-pyrazol-2-ium-4-carboxamide?
The canonical SMILES for 2-tert-butyl-5-[7-(cyclopropylmethoxy)quinolin-3-yl]-3-imino-2-methyl-1H-pyrazol-2-ium-4-carboxamide is [H]/N=C1\C(C(N)=O)=C(c2cnc3cc(OCC4CC4)ccc3c2)N[N+]1(C)C(C)(C)C.
What is the InChIKey of 2-tert-butyl-5-[7-(cyclopropylmethoxy)quinolin-3-yl]-3-imino-2-methyl-1H-pyrazol-2-ium-4-carboxamide?
The InChIKey is HXZRGVIJDCHQTR-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H27N5O2/c1-22(2,3)27(4)20(23)18(21(24)28)19(26-27)15-9-14-7-8-16(10-17(14)25-11-15)29-12-13-5-6-13/h7-11,13H,5-6,12H2,1-4H3,(H3-,23,24,26,28)/p+1.
What are the key properties of 2-tert-butyl-5-[7-(cyclopropylmethoxy)quinolin-3-yl]-3-imino-2-methyl-1H-pyrazol-2-ium-4-carboxamide?
2-tert-butyl-5-[7-(cyclopropylmethoxy)quinolin-3-yl]-3-imino-2-methyl-1H-pyrazol-2-ium-4-carboxamide has a molecular weight of 394.50 g/mol, XLogP of 2.96, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[7-(cyclopropylmethoxy)quinolin-3-yl]-3-imino-2-methyl-1H-pyrazol-2-ium-4-carboxamide is sourced from PubChem (CID 137054785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).