2-[3-[4-chloro-3-[[cycloheptyl(hydroxy)methyl]carbamoyl]phenyl]-5-methylpyrazol-1-yl]acetic acid

C21H26ClN3O4 — CID 18438701

IUPAC2-[3-[4-chloro-3-[[cycloheptyl(hydroxy)methyl]carbamoyl]phenyl]-5-methylpyrazol-1-yl]acetic acid
SMILESCc1cc(-c2ccc(Cl)c(C(=O)NC(O)C3CCCCCC3)c2)nn1CC(=O)O
InChIInChI=1S/C21H26ClN3O4/c1-13-10-18(24-25(13)12-19(26)27)15-8-9-17(22)16(11-15)21(29)23-20(28)14-6-4-2-3-5-7-14/h8-11,14,20,28H,2-7,12H2,1H3,(H,23,29)(H,26,27)
InChIKeySTJZYDZAGWVKEG-UHFFFAOYSA-N
MW419.91 g/mol
LogP3.62
Rot. Bonds6

About 2-[3-[4-chloro-3-[[cycloheptyl(hydroxy)methyl]carbamoyl]phenyl]-5-methylpyrazol-1-yl]acetic acid

2-[3-[4-chloro-3-[[cycloheptyl(hydroxy)methyl]carbamoyl]phenyl]-5-methylpyrazol-1-yl]acetic acid (PubChem CID 18438701) has the molecular formula C21H26ClN3O4 and a molecular weight of 419.91 g/mol. Its IUPAC name is 2-[3-[4-chloro-3-[[cycloheptyl(hydroxy)methyl]carbamoyl]phenyl]-5-methylpyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-chloro-3-[[cycloheptyl(hydroxy)methyl]carbamoyl]phenyl]-5-methylpyrazol-1-yl]acetic acid
PubChem CID18438701
Molecular FormulaC21H26ClN3O4
Molecular Weight419.91 g/mol
Exact Mass419.16
IUPAC Name2-[3-[4-chloro-3-[[cycloheptyl(hydroxy)methyl]carbamoyl]phenyl]-5-methylpyrazol-1-yl]acetic acid
SMILESCc1cc(-c2ccc(Cl)c(C(=O)NC(O)C3CCCCCC3)c2)nn1CC(=O)O
InChIInChI=1S/C21H26ClN3O4/c1-13-10-18(24-25(13)12-19(26)27)15-8-9-17(22)16(11-15)21(29)23-20(28)14-6-4-2-3-5-7-14/h8-11,14,20,28H,2-7,12H2,1H3,(H,23,29)(H,26,27)
InChIKeySTJZYDZAGWVKEG-UHFFFAOYSA-N
XLogP3.62
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[1-[2-(3,4-dihydroxypyrrolidin-1-yl)-2-oxoethyl]-5-methylpyrazol-3-yl]benzamide
CID 67308227
5-[1-(3-amino-2-hydroxypropyl)-5-methylpyrazol-3-yl]-2-chloro-N-[cycloheptyl(hydroxy)methyl]benzamide;hydrochloride
CID 18438702
5-[1-(3-amino-2-hydroxy-2-methylpropyl)-5-methylpyrazol-3-yl]-2-chloro-N-[cyclooctyl(hydroxy)methyl]benzamide
CID 18438636
2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-(6-oxo-1H-pyridazin-3-yl)benzamide
CID 18438628
2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-(2-methylpyrazol-3-yl)benzamide
CID 69054063
2-chloro-N-[cyclohexyl(hydroxy)methyl]-5-(3-methyl-5-oxo-4H-1,2,4-triazol-1-yl)benzamide
CID 135714879
2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[4-[2-(dimethylamino)-2-oxoethyl]-3-methyl-5-oxo-1,2,4-triazol-1-yl]benzamide
CID 22041652
2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[4-[2-(methylamino)-2-oxoethyl]-3,5-dioxo-1,2,4-triazin-2-yl]benzamide
CID 22267492
5-[4-(2-amino-2-oxoethyl)-3,5-dioxo-1,2,4-triazin-2-yl]-2-chloro-N-[cycloheptyl(hydroxy)methyl]benzamide
CID 22267538
2-chloro-5-[4-(cyanomethyl)-5-oxo-1,2,4-triazol-1-yl]-N-[cycloheptyl(hydroxy)methyl]benzamide
CID 22041704
2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[4-[2-(ethylamino)-2-oxoethyl]-3,5-dioxo-1,2,4-triazin-2-yl]benzamide
CID 22267493
5-[1-(3-amino-2-hydroxypropyl)-5-methylpyrazol-3-yl]-2-chloro-N-[(1-hydroxycycloheptyl)methyl]benzamide;hydrochloride
CID 69053496

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-chloro-3-[[cycloheptyl(hydroxy)methyl]carbamoyl]phenyl]-5-methylpyrazol-1-yl]acetic acid?
The IUPAC name of 2-[3-[4-chloro-3-[[cycloheptyl(hydroxy)methyl]carbamoyl]phenyl]-5-methylpyrazol-1-yl]acetic acid (CID 18438701) is 2-[3-[4-chloro-3-[[cycloheptyl(hydroxy)methyl]carbamoyl]phenyl]-5-methylpyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[4-chloro-3-[[cycloheptyl(hydroxy)methyl]carbamoyl]phenyl]-5-methylpyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[4-chloro-3-[[cycloheptyl(hydroxy)methyl]carbamoyl]phenyl]-5-methylpyrazol-1-yl]acetic acid is Cc1cc(-c2ccc(Cl)c(C(=O)NC(O)C3CCCCCC3)c2)nn1CC(=O)O.
What is the InChIKey of 2-[3-[4-chloro-3-[[cycloheptyl(hydroxy)methyl]carbamoyl]phenyl]-5-methylpyrazol-1-yl]acetic acid?
The InChIKey is STJZYDZAGWVKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O4/c1-13-10-18(24-25(13)12-19(26)27)15-8-9-17(22)16(11-15)21(29)23-20(28)14-6-4-2-3-5-7-14/h8-11,14,20,28H,2-7,12H2,1H3,(H,23,29)(H,26,27).
What are the key properties of 2-[3-[4-chloro-3-[[cycloheptyl(hydroxy)methyl]carbamoyl]phenyl]-5-methylpyrazol-1-yl]acetic acid?
2-[3-[4-chloro-3-[[cycloheptyl(hydroxy)methyl]carbamoyl]phenyl]-5-methylpyrazol-1-yl]acetic acid has a molecular weight of 419.91 g/mol, XLogP of 3.62, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-chloro-3-[[cycloheptyl(hydroxy)methyl]carbamoyl]phenyl]-5-methylpyrazol-1-yl]acetic acid is sourced from PubChem (CID 18438701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).