1-[3-(difluoromethoxy)-1-[4-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide

C18H21F2N6O3+ — CID 166694232

IUPAC1-[3-(difluoromethoxy)-1-[4-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide
SMILESNC(=O)c1cn(-c2cn(C3CCC(CO)CC3)nc2OC(F)F)[n+]2cccnc12
InChIInChI=1S/C18H20F2N6O3/c19-18(20)29-17-14(9-24(23-17)12-4-2-11(10-27)3-5-12)26-8-13(15(21)28)16-22-6-1-7-25(16)26/h1,6-9,11-12,18,27H,2-5,10H2,(H-,21,28)/p+1
InChIKeyAQZQNOQKVAPSFK-UHFFFAOYSA-O
MW407.40 g/mol
LogP1.23
Rot. Bonds6

About 1-[3-(difluoromethoxy)-1-[4-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide

1-[3-(difluoromethoxy)-1-[4-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide (PubChem CID 166694232) has the molecular formula C18H21F2N6O3+ and a molecular weight of 407.40 g/mol. Its IUPAC name is 1-[3-(difluoromethoxy)-1-[4-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide.

Molecular Properties

Compound Name1-[3-(difluoromethoxy)-1-[4-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide
PubChem CID166694232
Molecular FormulaC18H21F2N6O3+
Molecular Weight407.40 g/mol
Exact Mass407.16
IUPAC Name1-[3-(difluoromethoxy)-1-[4-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide
SMILESNC(=O)c1cn(-c2cn(C3CCC(CO)CC3)nc2OC(F)F)[n+]2cccnc12
InChIInChI=1S/C18H20F2N6O3/c19-18(20)29-17-14(9-24(23-17)12-4-2-11(10-27)3-5-12)26-8-13(15(21)28)16-22-6-1-7-25(16)26/h1,6-9,11-12,18,27H,2-5,10H2,(H-,21,28)/p+1
InChIKeyAQZQNOQKVAPSFK-UHFFFAOYSA-O
XLogP1.23
TPSA112.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethoxy)-1-[4-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide?
The IUPAC name of 1-[3-(difluoromethoxy)-1-[4-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide (CID 166694232) is 1-[3-(difluoromethoxy)-1-[4-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide.
What is the SMILES notation for 1-[3-(difluoromethoxy)-1-[4-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide?
The canonical SMILES for 1-[3-(difluoromethoxy)-1-[4-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide is NC(=O)c1cn(-c2cn(C3CCC(CO)CC3)nc2OC(F)F)[n+]2cccnc12.
What is the InChIKey of 1-[3-(difluoromethoxy)-1-[4-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide?
The InChIKey is AQZQNOQKVAPSFK-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H20F2N6O3/c19-18(20)29-17-14(9-24(23-17)12-4-2-11(10-27)3-5-12)26-8-13(15(21)28)16-22-6-1-7-25(16)26/h1,6-9,11-12,18,27H,2-5,10H2,(H-,21,28)/p+1.
What are the key properties of 1-[3-(difluoromethoxy)-1-[4-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide?
1-[3-(difluoromethoxy)-1-[4-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide has a molecular weight of 407.40 g/mol, XLogP of 1.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethoxy)-1-[4-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide is sourced from PubChem (CID 166694232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).