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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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).