ethyl 4-(cyclopropylmethyl)-1-[5-(2-fluorophenyl)-1H-pyrazole-4-carbonyl]piperidine-4-carboxylate

C22H26FN3O3 — CID 126460206

IUPACethyl 4-(cyclopropylmethyl)-1-[5-(2-fluorophenyl)-1H-pyrazole-4-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(CC2CC2)CCN(C(=O)c2cn[nH]c2-c2ccccc2F)CC1
InChIInChI=1S/C22H26FN3O3/c1-2-29-21(28)22(13-15-7-8-15)9-11-26(12-10-22)20(27)17-14-24-25-19(17)16-5-3-4-6-18(16)23/h3-6,14-15H,2,7-13H2,1H3,(H,24,25)
InChIKeyAZUDTEBMUZTVGY-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.80
Rot. Bonds6

About ethyl 4-(cyclopropylmethyl)-1-[5-(2-fluorophenyl)-1H-pyrazole-4-carbonyl]piperidine-4-carboxylate

ethyl 4-(cyclopropylmethyl)-1-[5-(2-fluorophenyl)-1H-pyrazole-4-carbonyl]piperidine-4-carboxylate (PubChem CID 126460206) has the molecular formula C22H26FN3O3 and a molecular weight of 399.47 g/mol. Its IUPAC name is ethyl 4-(cyclopropylmethyl)-1-[5-(2-fluorophenyl)-1H-pyrazole-4-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-(cyclopropylmethyl)-1-[5-(2-fluorophenyl)-1H-pyrazole-4-carbonyl]piperidine-4-carboxylate
PubChem CID126460206
Molecular FormulaC22H26FN3O3
Molecular Weight399.47 g/mol
Exact Mass399.20
IUPAC Nameethyl 4-(cyclopropylmethyl)-1-[5-(2-fluorophenyl)-1H-pyrazole-4-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(CC2CC2)CCN(C(=O)c2cn[nH]c2-c2ccccc2F)CC1
InChIInChI=1S/C22H26FN3O3/c1-2-29-21(28)22(13-15-7-8-15)9-11-26(12-10-22)20(27)17-14-24-25-19(17)16-5-3-4-6-18(16)23/h3-6,14-15H,2,7-13H2,1H3,(H,24,25)
InChIKeyAZUDTEBMUZTVGY-UHFFFAOYSA-N
XLogP3.80
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(cyclopropylmethyl)-1-[5-(2-fluorophenyl)-1H-pyrazole-4-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 4-(cyclopropylmethyl)-1-[5-(2-fluorophenyl)-1H-pyrazole-4-carbonyl]piperidine-4-carboxylate (CID 126460206) is ethyl 4-(cyclopropylmethyl)-1-[5-(2-fluorophenyl)-1H-pyrazole-4-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 4-(cyclopropylmethyl)-1-[5-(2-fluorophenyl)-1H-pyrazole-4-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 4-(cyclopropylmethyl)-1-[5-(2-fluorophenyl)-1H-pyrazole-4-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1(CC2CC2)CCN(C(=O)c2cn[nH]c2-c2ccccc2F)CC1.
What is the InChIKey of ethyl 4-(cyclopropylmethyl)-1-[5-(2-fluorophenyl)-1H-pyrazole-4-carbonyl]piperidine-4-carboxylate?
The InChIKey is AZUDTEBMUZTVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O3/c1-2-29-21(28)22(13-15-7-8-15)9-11-26(12-10-22)20(27)17-14-24-25-19(17)16-5-3-4-6-18(16)23/h3-6,14-15H,2,7-13H2,1H3,(H,24,25).
What are the key properties of ethyl 4-(cyclopropylmethyl)-1-[5-(2-fluorophenyl)-1H-pyrazole-4-carbonyl]piperidine-4-carboxylate?
ethyl 4-(cyclopropylmethyl)-1-[5-(2-fluorophenyl)-1H-pyrazole-4-carbonyl]piperidine-4-carboxylate has a molecular weight of 399.47 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(cyclopropylmethyl)-1-[5-(2-fluorophenyl)-1H-pyrazole-4-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 126460206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).