2-[1-[[2-chloro-4-(phenylmethoxycarbonylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid

C22H22ClN3O4 — CID 53346042

IUPAC2-[1-[[2-chloro-4-(phenylmethoxycarbonylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(NC(=O)OCc3ccccc3)cc2Cl)c(C)c1CC(=O)O
InChIInChI=1S/C22H22ClN3O4/c1-14-19(11-21(27)28)15(2)26(25-14)12-17-8-9-18(10-20(17)23)24-22(29)30-13-16-6-4-3-5-7-16/h3-10H,11-13H2,1-2H3,(H,24,29)(H,27,28)
InChIKeyFQDSEDIQBGPJJZ-UHFFFAOYSA-N
MW427.89 g/mol
LogP4.58
Rot. Bonds7

About 2-[1-[[2-chloro-4-(phenylmethoxycarbonylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid

2-[1-[[2-chloro-4-(phenylmethoxycarbonylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (PubChem CID 53346042) has the molecular formula C22H22ClN3O4 and a molecular weight of 427.89 g/mol. Its IUPAC name is 2-[1-[[2-chloro-4-(phenylmethoxycarbonylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[2-chloro-4-(phenylmethoxycarbonylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
PubChem CID53346042
Molecular FormulaC22H22ClN3O4
Molecular Weight427.89 g/mol
Exact Mass427.13
IUPAC Name2-[1-[[2-chloro-4-(phenylmethoxycarbonylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(NC(=O)OCc3ccccc3)cc2Cl)c(C)c1CC(=O)O
InChIInChI=1S/C22H22ClN3O4/c1-14-19(11-21(27)28)15(2)26(25-14)12-17-8-9-18(10-20(17)23)24-22(29)30-13-16-6-4-3-5-7-16/h3-10H,11-13H2,1-2H3,(H,24,29)(H,27,28)
InChIKeyFQDSEDIQBGPJJZ-UHFFFAOYSA-N
XLogP4.58
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-chloro-4-(phenylmethoxycarbonylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[2-chloro-4-(phenylmethoxycarbonylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (CID 53346042) is 2-[1-[[2-chloro-4-(phenylmethoxycarbonylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[2-chloro-4-(phenylmethoxycarbonylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[2-chloro-4-(phenylmethoxycarbonylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is Cc1nn(Cc2ccc(NC(=O)OCc3ccccc3)cc2Cl)c(C)c1CC(=O)O.
What is the InChIKey of 2-[1-[[2-chloro-4-(phenylmethoxycarbonylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The InChIKey is FQDSEDIQBGPJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O4/c1-14-19(11-21(27)28)15(2)26(25-14)12-17-8-9-18(10-20(17)23)24-22(29)30-13-16-6-4-3-5-7-16/h3-10H,11-13H2,1-2H3,(H,24,29)(H,27,28).
What are the key properties of 2-[1-[[2-chloro-4-(phenylmethoxycarbonylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
2-[1-[[2-chloro-4-(phenylmethoxycarbonylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid has a molecular weight of 427.89 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-chloro-4-(phenylmethoxycarbonylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 53346042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).