4-(3-fluoroazetidine-1-carbonyl)-1-methyl-N-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]pyrazole-5-carboxamide

C21H22FN5O3 — CID 71288592

IUPAC4-(3-fluoroazetidine-1-carbonyl)-1-methyl-N-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]pyrazole-5-carboxamide
SMILESCc1oc(-c2ccccc2)nc1CCNC(=O)c1c(C(=O)N2CC(F)C2)cnn1C
InChIInChI=1S/C21H22FN5O3/c1-13-17(25-20(30-13)14-6-4-3-5-7-14)8-9-23-19(28)18-16(10-24-26(18)2)21(29)27-11-15(22)12-27/h3-7,10,15H,8-9,11-12H2,1-2H3,(H,23,28)
InChIKeyHPVYIJOYZBPZQT-UHFFFAOYSA-N
MW411.44 g/mol
LogP2.15
Rot. Bonds6

About 4-(3-fluoroazetidine-1-carbonyl)-1-methyl-N-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]pyrazole-5-carboxamide

4-(3-fluoroazetidine-1-carbonyl)-1-methyl-N-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]pyrazole-5-carboxamide (PubChem CID 71288592) has the molecular formula C21H22FN5O3 and a molecular weight of 411.44 g/mol. Its IUPAC name is 4-(3-fluoroazetidine-1-carbonyl)-1-methyl-N-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-(3-fluoroazetidine-1-carbonyl)-1-methyl-N-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]pyrazole-5-carboxamide
PubChem CID71288592
Molecular FormulaC21H22FN5O3
Molecular Weight411.44 g/mol
Exact Mass411.17
IUPAC Name4-(3-fluoroazetidine-1-carbonyl)-1-methyl-N-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]pyrazole-5-carboxamide
SMILESCc1oc(-c2ccccc2)nc1CCNC(=O)c1c(C(=O)N2CC(F)C2)cnn1C
InChIInChI=1S/C21H22FN5O3/c1-13-17(25-20(30-13)14-6-4-3-5-7-14)8-9-23-19(28)18-16(10-24-26(18)2)21(29)27-11-15(22)12-27/h3-7,10,15H,8-9,11-12H2,1-2H3,(H,23,28)
InChIKeyHPVYIJOYZBPZQT-UHFFFAOYSA-N
XLogP2.15
TPSA93.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoroazetidine-1-carbonyl)-1-methyl-N-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]pyrazole-5-carboxamide?
The IUPAC name of 4-(3-fluoroazetidine-1-carbonyl)-1-methyl-N-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]pyrazole-5-carboxamide (CID 71288592) is 4-(3-fluoroazetidine-1-carbonyl)-1-methyl-N-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]pyrazole-5-carboxamide.
What is the SMILES notation for 4-(3-fluoroazetidine-1-carbonyl)-1-methyl-N-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]pyrazole-5-carboxamide?
The canonical SMILES for 4-(3-fluoroazetidine-1-carbonyl)-1-methyl-N-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]pyrazole-5-carboxamide is Cc1oc(-c2ccccc2)nc1CCNC(=O)c1c(C(=O)N2CC(F)C2)cnn1C.
What is the InChIKey of 4-(3-fluoroazetidine-1-carbonyl)-1-methyl-N-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]pyrazole-5-carboxamide?
The InChIKey is HPVYIJOYZBPZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O3/c1-13-17(25-20(30-13)14-6-4-3-5-7-14)8-9-23-19(28)18-16(10-24-26(18)2)21(29)27-11-15(22)12-27/h3-7,10,15H,8-9,11-12H2,1-2H3,(H,23,28).
What are the key properties of 4-(3-fluoroazetidine-1-carbonyl)-1-methyl-N-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]pyrazole-5-carboxamide?
4-(3-fluoroazetidine-1-carbonyl)-1-methyl-N-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]pyrazole-5-carboxamide has a molecular weight of 411.44 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoroazetidine-1-carbonyl)-1-methyl-N-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]pyrazole-5-carboxamide is sourced from PubChem (CID 71288592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).