[(3R)-1-[4-[(2-chloro-5-fluorophenyl)methyl]-5-(dimethoxymethyl)-1H-pyrazol-3-yl]piperidin-3-yl]carbamic acid

C19H24ClFN4O4 — CID 69438374

IUPAC[(3R)-1-[4-[(2-chloro-5-fluorophenyl)methyl]-5-(dimethoxymethyl)-1H-pyrazol-3-yl]piperidin-3-yl]carbamic acid
SMILESCOC(OC)c1[nH]nc(N2CCC[C@@H](NC(=O)O)C2)c1Cc1cc(F)ccc1Cl
InChIInChI=1S/C19H24ClFN4O4/c1-28-18(29-2)16-14(9-11-8-12(21)5-6-15(11)20)17(24-23-16)25-7-3-4-13(10-25)22-19(26)27/h5-6,8,13,18,22H,3-4,7,9-10H2,1-2H3,(H,23,24)(H,26,27)/t13-/m1/s1
InChIKeyUBTJJACRTPJKJK-CYBMUJFWSA-N
MW426.88 g/mol
LogP3.32
Rot. Bonds7

About [(3R)-1-[4-[(2-chloro-5-fluorophenyl)methyl]-5-(dimethoxymethyl)-1H-pyrazol-3-yl]piperidin-3-yl]carbamic acid

[(3R)-1-[4-[(2-chloro-5-fluorophenyl)methyl]-5-(dimethoxymethyl)-1H-pyrazol-3-yl]piperidin-3-yl]carbamic acid (PubChem CID 69438374) has the molecular formula C19H24ClFN4O4 and a molecular weight of 426.88 g/mol. Its IUPAC name is [(3R)-1-[4-[(2-chloro-5-fluorophenyl)methyl]-5-(dimethoxymethyl)-1H-pyrazol-3-yl]piperidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3R)-1-[4-[(2-chloro-5-fluorophenyl)methyl]-5-(dimethoxymethyl)-1H-pyrazol-3-yl]piperidin-3-yl]carbamic acid
PubChem CID69438374
Molecular FormulaC19H24ClFN4O4
Molecular Weight426.88 g/mol
Exact Mass426.15
IUPAC Name[(3R)-1-[4-[(2-chloro-5-fluorophenyl)methyl]-5-(dimethoxymethyl)-1H-pyrazol-3-yl]piperidin-3-yl]carbamic acid
SMILESCOC(OC)c1[nH]nc(N2CCC[C@@H](NC(=O)O)C2)c1Cc1cc(F)ccc1Cl
InChIInChI=1S/C19H24ClFN4O4/c1-28-18(29-2)16-14(9-11-8-12(21)5-6-15(11)20)17(24-23-16)25-7-3-4-13(10-25)22-19(26)27/h5-6,8,13,18,22H,3-4,7,9-10H2,1-2H3,(H,23,24)(H,26,27)/t13-/m1/s1
InChIKeyUBTJJACRTPJKJK-CYBMUJFWSA-N
XLogP3.32
TPSA99.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.88
LogP ≤ 53.32
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 [(3R)-1-[4-[(2-chloro-5-fluorophenyl)methyl]-5-(dimethoxymethyl)-1H-pyrazol-3-yl]piperidin-3-yl]carbamic acid?
The IUPAC name of [(3R)-1-[4-[(2-chloro-5-fluorophenyl)methyl]-5-(dimethoxymethyl)-1H-pyrazol-3-yl]piperidin-3-yl]carbamic acid (CID 69438374) is [(3R)-1-[4-[(2-chloro-5-fluorophenyl)methyl]-5-(dimethoxymethyl)-1H-pyrazol-3-yl]piperidin-3-yl]carbamic acid.
What is the SMILES notation for [(3R)-1-[4-[(2-chloro-5-fluorophenyl)methyl]-5-(dimethoxymethyl)-1H-pyrazol-3-yl]piperidin-3-yl]carbamic acid?
The canonical SMILES for [(3R)-1-[4-[(2-chloro-5-fluorophenyl)methyl]-5-(dimethoxymethyl)-1H-pyrazol-3-yl]piperidin-3-yl]carbamic acid is COC(OC)c1[nH]nc(N2CCC[C@@H](NC(=O)O)C2)c1Cc1cc(F)ccc1Cl.
What is the InChIKey of [(3R)-1-[4-[(2-chloro-5-fluorophenyl)methyl]-5-(dimethoxymethyl)-1H-pyrazol-3-yl]piperidin-3-yl]carbamic acid?
The InChIKey is UBTJJACRTPJKJK-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H24ClFN4O4/c1-28-18(29-2)16-14(9-11-8-12(21)5-6-15(11)20)17(24-23-16)25-7-3-4-13(10-25)22-19(26)27/h5-6,8,13,18,22H,3-4,7,9-10H2,1-2H3,(H,23,24)(H,26,27)/t13-/m1/s1.
What are the key properties of [(3R)-1-[4-[(2-chloro-5-fluorophenyl)methyl]-5-(dimethoxymethyl)-1H-pyrazol-3-yl]piperidin-3-yl]carbamic acid?
[(3R)-1-[4-[(2-chloro-5-fluorophenyl)methyl]-5-(dimethoxymethyl)-1H-pyrazol-3-yl]piperidin-3-yl]carbamic acid has a molecular weight of 426.88 g/mol, XLogP of 3.32, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[4-[(2-chloro-5-fluorophenyl)methyl]-5-(dimethoxymethyl)-1H-pyrazol-3-yl]piperidin-3-yl]carbamic acid is sourced from PubChem (CID 69438374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).