1-[4-[4-[5-(carboxyamino)-1-methylpyrazol-4-yl]-2-chloro-5-fluorophenyl]phenyl]cyclopropane-1-carboxylic acid

C21H17ClFN3O4 — CID 123787385

IUPAC1-[4-[4-[5-(carboxyamino)-1-methylpyrazol-4-yl]-2-chloro-5-fluorophenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCn1ncc(-c2cc(Cl)c(-c3ccc(C4(C(=O)O)CC4)cc3)cc2F)c1NC(=O)O
InChIInChI=1S/C21H17ClFN3O4/c1-26-18(25-20(29)30)15(10-24-26)14-8-16(22)13(9-17(14)23)11-2-4-12(5-3-11)21(6-7-21)19(27)28/h2-5,8-10,25H,6-7H2,1H3,(H,27,28)(H,29,30)
InChIKeyLAOLHPRVGMFFTA-UHFFFAOYSA-N
MW429.84 g/mol
LogP4.75
Rot. Bonds5

About 1-[4-[4-[5-(carboxyamino)-1-methylpyrazol-4-yl]-2-chloro-5-fluorophenyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[4-[5-(carboxyamino)-1-methylpyrazol-4-yl]-2-chloro-5-fluorophenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 123787385) has the molecular formula C21H17ClFN3O4 and a molecular weight of 429.84 g/mol. Its IUPAC name is 1-[4-[4-[5-(carboxyamino)-1-methylpyrazol-4-yl]-2-chloro-5-fluorophenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[4-[5-(carboxyamino)-1-methylpyrazol-4-yl]-2-chloro-5-fluorophenyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID123787385
Molecular FormulaC21H17ClFN3O4
Molecular Weight429.84 g/mol
Exact Mass429.09
IUPAC Name1-[4-[4-[5-(carboxyamino)-1-methylpyrazol-4-yl]-2-chloro-5-fluorophenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCn1ncc(-c2cc(Cl)c(-c3ccc(C4(C(=O)O)CC4)cc3)cc2F)c1NC(=O)O
InChIInChI=1S/C21H17ClFN3O4/c1-26-18(25-20(29)30)15(10-24-26)14-8-16(22)13(9-17(14)23)11-2-4-12(5-3-11)21(6-7-21)19(27)28/h2-5,8-10,25H,6-7H2,1H3,(H,27,28)(H,29,30)
InChIKeyLAOLHPRVGMFFTA-UHFFFAOYSA-N
XLogP4.75
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.84
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[5-(carboxyamino)-1-methylpyrazol-4-yl]-2-chloro-5-fluorophenyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[4-[5-(carboxyamino)-1-methylpyrazol-4-yl]-2-chloro-5-fluorophenyl]phenyl]cyclopropane-1-carboxylic acid (CID 123787385) is 1-[4-[4-[5-(carboxyamino)-1-methylpyrazol-4-yl]-2-chloro-5-fluorophenyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[4-[5-(carboxyamino)-1-methylpyrazol-4-yl]-2-chloro-5-fluorophenyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[4-[5-(carboxyamino)-1-methylpyrazol-4-yl]-2-chloro-5-fluorophenyl]phenyl]cyclopropane-1-carboxylic acid is Cn1ncc(-c2cc(Cl)c(-c3ccc(C4(C(=O)O)CC4)cc3)cc2F)c1NC(=O)O.
What is the InChIKey of 1-[4-[4-[5-(carboxyamino)-1-methylpyrazol-4-yl]-2-chloro-5-fluorophenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is LAOLHPRVGMFFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN3O4/c1-26-18(25-20(29)30)15(10-24-26)14-8-16(22)13(9-17(14)23)11-2-4-12(5-3-11)21(6-7-21)19(27)28/h2-5,8-10,25H,6-7H2,1H3,(H,27,28)(H,29,30).
What are the key properties of 1-[4-[4-[5-(carboxyamino)-1-methylpyrazol-4-yl]-2-chloro-5-fluorophenyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[4-[5-(carboxyamino)-1-methylpyrazol-4-yl]-2-chloro-5-fluorophenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 429.84 g/mol, XLogP of 4.75, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[5-(carboxyamino)-1-methylpyrazol-4-yl]-2-chloro-5-fluorophenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 123787385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).