(2-chloro-3,6-difluorobenzoyl)-[5-[4-[4-(methoxymethoxy)cyclohexyl]butanoyl]-1H-pyrazol-4-yl]azanium

C22H27ClF2N3O4+ — CID 143263268

IUPAC(2-chloro-3,6-difluorobenzoyl)-[5-[4-[4-(methoxymethoxy)cyclohexyl]butanoyl]-1H-pyrazol-4-yl]azanium
SMILESCOCOC1CCC(CCCC(=O)c2[nH]ncc2[NH2+]C(=O)c2c(F)ccc(F)c2Cl)CC1
InChIInChI=1S/C22H26ClF2N3O4/c1-31-12-32-14-7-5-13(6-8-14)3-2-4-18(29)21-17(11-26-28-21)27-22(30)19-15(24)9-10-16(25)20(19)23/h9-11,13-14H,2-8,12H2,1H3,(H,26,28)(H,27,30)/p+1
InChIKeyNYKNOLYTVVYZFJ-UHFFFAOYSA-O
MW470.92 g/mol
LogP3.91
Rot. Bonds10

About (2-chloro-3,6-difluorobenzoyl)-[5-[4-[4-(methoxymethoxy)cyclohexyl]butanoyl]-1H-pyrazol-4-yl]azanium

(2-chloro-3,6-difluorobenzoyl)-[5-[4-[4-(methoxymethoxy)cyclohexyl]butanoyl]-1H-pyrazol-4-yl]azanium (PubChem CID 143263268) has the molecular formula C22H27ClF2N3O4+ and a molecular weight of 470.92 g/mol. Its IUPAC name is (2-chloro-3,6-difluorobenzoyl)-[5-[4-[4-(methoxymethoxy)cyclohexyl]butanoyl]-1H-pyrazol-4-yl]azanium.

Molecular Properties

Compound Name(2-chloro-3,6-difluorobenzoyl)-[5-[4-[4-(methoxymethoxy)cyclohexyl]butanoyl]-1H-pyrazol-4-yl]azanium
PubChem CID143263268
Molecular FormulaC22H27ClF2N3O4+
Molecular Weight470.92 g/mol
Exact Mass470.17
IUPAC Name(2-chloro-3,6-difluorobenzoyl)-[5-[4-[4-(methoxymethoxy)cyclohexyl]butanoyl]-1H-pyrazol-4-yl]azanium
SMILESCOCOC1CCC(CCCC(=O)c2[nH]ncc2[NH2+]C(=O)c2c(F)ccc(F)c2Cl)CC1
InChIInChI=1S/C22H26ClF2N3O4/c1-31-12-32-14-7-5-13(6-8-14)3-2-4-18(29)21-17(11-26-28-21)27-22(30)19-15(24)9-10-16(25)20(19)23/h9-11,13-14H,2-8,12H2,1H3,(H,26,28)(H,27,30)/p+1
InChIKeyNYKNOLYTVVYZFJ-UHFFFAOYSA-O
XLogP3.91
TPSA97.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.92
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-3,6-difluorobenzoyl)-[5-[4-[4-(methoxymethoxy)cyclohexyl]butanoyl]-1H-pyrazol-4-yl]azanium?
The IUPAC name of (2-chloro-3,6-difluorobenzoyl)-[5-[4-[4-(methoxymethoxy)cyclohexyl]butanoyl]-1H-pyrazol-4-yl]azanium (CID 143263268) is (2-chloro-3,6-difluorobenzoyl)-[5-[4-[4-(methoxymethoxy)cyclohexyl]butanoyl]-1H-pyrazol-4-yl]azanium.
What is the SMILES notation for (2-chloro-3,6-difluorobenzoyl)-[5-[4-[4-(methoxymethoxy)cyclohexyl]butanoyl]-1H-pyrazol-4-yl]azanium?
The canonical SMILES for (2-chloro-3,6-difluorobenzoyl)-[5-[4-[4-(methoxymethoxy)cyclohexyl]butanoyl]-1H-pyrazol-4-yl]azanium is COCOC1CCC(CCCC(=O)c2[nH]ncc2[NH2+]C(=O)c2c(F)ccc(F)c2Cl)CC1.
What is the InChIKey of (2-chloro-3,6-difluorobenzoyl)-[5-[4-[4-(methoxymethoxy)cyclohexyl]butanoyl]-1H-pyrazol-4-yl]azanium?
The InChIKey is NYKNOLYTVVYZFJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H26ClF2N3O4/c1-31-12-32-14-7-5-13(6-8-14)3-2-4-18(29)21-17(11-26-28-21)27-22(30)19-15(24)9-10-16(25)20(19)23/h9-11,13-14H,2-8,12H2,1H3,(H,26,28)(H,27,30)/p+1.
What are the key properties of (2-chloro-3,6-difluorobenzoyl)-[5-[4-[4-(methoxymethoxy)cyclohexyl]butanoyl]-1H-pyrazol-4-yl]azanium?
(2-chloro-3,6-difluorobenzoyl)-[5-[4-[4-(methoxymethoxy)cyclohexyl]butanoyl]-1H-pyrazol-4-yl]azanium has a molecular weight of 470.92 g/mol, XLogP of 3.91, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-3,6-difluorobenzoyl)-[5-[4-[4-(methoxymethoxy)cyclohexyl]butanoyl]-1H-pyrazol-4-yl]azanium is sourced from PubChem (CID 143263268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).