N-(hydroxymethyl)-1-[4-(3-methoxycyclobutyl)-2-pyridinyl]-N-(1-methylindazol-7-yl)pyrazole-4-sulfonamide

C22H24N6O4S — CID 170969200

IUPACN-(hydroxymethyl)-1-[4-(3-methoxycyclobutyl)-2-pyridinyl]-N-(1-methylindazol-7-yl)pyrazole-4-sulfonamide
SMILESCOC1CC(c2ccnc(-n3cc(S(=O)(=O)N(CO)c4cccc5cnn(C)c45)cn3)c2)C1
InChIInChI=1S/C22H24N6O4S/c1-26-22-16(11-24-26)4-3-5-20(22)28(14-29)33(30,31)19-12-25-27(13-19)21-10-15(6-7-23-21)17-8-18(9-17)32-2/h3-7,10-13,17-18,29H,8-9,14H2,1-2H3
InChIKeyQKDWNAITJWGYNG-UHFFFAOYSA-N
MW468.54 g/mol
LogP2.19
Rot. Bonds7

About N-(hydroxymethyl)-1-[4-(3-methoxycyclobutyl)-2-pyridinyl]-N-(1-methylindazol-7-yl)pyrazole-4-sulfonamide

N-(hydroxymethyl)-1-[4-(3-methoxycyclobutyl)-2-pyridinyl]-N-(1-methylindazol-7-yl)pyrazole-4-sulfonamide (PubChem CID 170969200) has the molecular formula C22H24N6O4S and a molecular weight of 468.54 g/mol. Its IUPAC name is N-(hydroxymethyl)-1-[4-(3-methoxycyclobutyl)-2-pyridinyl]-N-(1-methylindazol-7-yl)pyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-(hydroxymethyl)-1-[4-(3-methoxycyclobutyl)-2-pyridinyl]-N-(1-methylindazol-7-yl)pyrazole-4-sulfonamide
PubChem CID170969200
Molecular FormulaC22H24N6O4S
Molecular Weight468.54 g/mol
Exact Mass468.16
IUPAC NameN-(hydroxymethyl)-1-[4-(3-methoxycyclobutyl)-2-pyridinyl]-N-(1-methylindazol-7-yl)pyrazole-4-sulfonamide
SMILESCOC1CC(c2ccnc(-n3cc(S(=O)(=O)N(CO)c4cccc5cnn(C)c45)cn3)c2)C1
InChIInChI=1S/C22H24N6O4S/c1-26-22-16(11-24-26)4-3-5-20(22)28(14-29)33(30,31)19-12-25-27(13-19)21-10-15(6-7-23-21)17-8-18(9-17)32-2/h3-7,10-13,17-18,29H,8-9,14H2,1-2H3
InChIKeyQKDWNAITJWGYNG-UHFFFAOYSA-N
XLogP2.19
TPSA115.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(hydroxymethyl)-1-[4-(3-methoxycyclobutyl)-2-pyridinyl]-N-(1-methylindazol-7-yl)pyrazole-4-sulfonamide?
The IUPAC name of N-(hydroxymethyl)-1-[4-(3-methoxycyclobutyl)-2-pyridinyl]-N-(1-methylindazol-7-yl)pyrazole-4-sulfonamide (CID 170969200) is N-(hydroxymethyl)-1-[4-(3-methoxycyclobutyl)-2-pyridinyl]-N-(1-methylindazol-7-yl)pyrazole-4-sulfonamide.
What is the SMILES notation for N-(hydroxymethyl)-1-[4-(3-methoxycyclobutyl)-2-pyridinyl]-N-(1-methylindazol-7-yl)pyrazole-4-sulfonamide?
The canonical SMILES for N-(hydroxymethyl)-1-[4-(3-methoxycyclobutyl)-2-pyridinyl]-N-(1-methylindazol-7-yl)pyrazole-4-sulfonamide is COC1CC(c2ccnc(-n3cc(S(=O)(=O)N(CO)c4cccc5cnn(C)c45)cn3)c2)C1.
What is the InChIKey of N-(hydroxymethyl)-1-[4-(3-methoxycyclobutyl)-2-pyridinyl]-N-(1-methylindazol-7-yl)pyrazole-4-sulfonamide?
The InChIKey is QKDWNAITJWGYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O4S/c1-26-22-16(11-24-26)4-3-5-20(22)28(14-29)33(30,31)19-12-25-27(13-19)21-10-15(6-7-23-21)17-8-18(9-17)32-2/h3-7,10-13,17-18,29H,8-9,14H2,1-2H3.
What are the key properties of N-(hydroxymethyl)-1-[4-(3-methoxycyclobutyl)-2-pyridinyl]-N-(1-methylindazol-7-yl)pyrazole-4-sulfonamide?
N-(hydroxymethyl)-1-[4-(3-methoxycyclobutyl)-2-pyridinyl]-N-(1-methylindazol-7-yl)pyrazole-4-sulfonamide has a molecular weight of 468.54 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(hydroxymethyl)-1-[4-(3-methoxycyclobutyl)-2-pyridinyl]-N-(1-methylindazol-7-yl)pyrazole-4-sulfonamide is sourced from PubChem (CID 170969200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).