1-(2-chloro-5-fluorophenyl)-N-(pyridin-3-ylmethyl)-5-pyrrol-1-ylpyrazole-4-carboxamide

C20H15ClFN5O — CID 51053365

IUPAC1-(2-chloro-5-fluorophenyl)-N-(pyridin-3-ylmethyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
SMILESO=C(NCc1cccnc1)c1cnn(-c2cc(F)ccc2Cl)c1-n1cccc1
InChIInChI=1S/C20H15ClFN5O/c21-17-6-5-15(22)10-18(17)27-20(26-8-1-2-9-26)16(13-25-27)19(28)24-12-14-4-3-7-23-11-14/h1-11,13H,12H2,(H,24,28)
InChIKeyMBBPMFSCWVGCDC-UHFFFAOYSA-N
MW395.83 g/mol
LogP3.78
Rot. Bonds5

About 1-(2-chloro-5-fluorophenyl)-N-(pyridin-3-ylmethyl)-5-pyrrol-1-ylpyrazole-4-carboxamide

1-(2-chloro-5-fluorophenyl)-N-(pyridin-3-ylmethyl)-5-pyrrol-1-ylpyrazole-4-carboxamide (PubChem CID 51053365) has the molecular formula C20H15ClFN5O and a molecular weight of 395.83 g/mol. Its IUPAC name is 1-(2-chloro-5-fluorophenyl)-N-(pyridin-3-ylmethyl)-5-pyrrol-1-ylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-chloro-5-fluorophenyl)-N-(pyridin-3-ylmethyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
PubChem CID51053365
Molecular FormulaC20H15ClFN5O
Molecular Weight395.83 g/mol
Exact Mass395.09
IUPAC Name1-(2-chloro-5-fluorophenyl)-N-(pyridin-3-ylmethyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
SMILESO=C(NCc1cccnc1)c1cnn(-c2cc(F)ccc2Cl)c1-n1cccc1
InChIInChI=1S/C20H15ClFN5O/c21-17-6-5-15(22)10-18(17)27-20(26-8-1-2-9-26)16(13-25-27)19(28)24-12-14-4-3-7-23-11-14/h1-11,13H,12H2,(H,24,28)
InChIKeyMBBPMFSCWVGCDC-UHFFFAOYSA-N
XLogP3.78
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.83
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-fluorophenyl)-N-(pyridin-3-ylmethyl)-5-pyrrol-1-ylpyrazole-4-carboxamide?
The IUPAC name of 1-(2-chloro-5-fluorophenyl)-N-(pyridin-3-ylmethyl)-5-pyrrol-1-ylpyrazole-4-carboxamide (CID 51053365) is 1-(2-chloro-5-fluorophenyl)-N-(pyridin-3-ylmethyl)-5-pyrrol-1-ylpyrazole-4-carboxamide.
What is the SMILES notation for 1-(2-chloro-5-fluorophenyl)-N-(pyridin-3-ylmethyl)-5-pyrrol-1-ylpyrazole-4-carboxamide?
The canonical SMILES for 1-(2-chloro-5-fluorophenyl)-N-(pyridin-3-ylmethyl)-5-pyrrol-1-ylpyrazole-4-carboxamide is O=C(NCc1cccnc1)c1cnn(-c2cc(F)ccc2Cl)c1-n1cccc1.
What is the InChIKey of 1-(2-chloro-5-fluorophenyl)-N-(pyridin-3-ylmethyl)-5-pyrrol-1-ylpyrazole-4-carboxamide?
The InChIKey is MBBPMFSCWVGCDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFN5O/c21-17-6-5-15(22)10-18(17)27-20(26-8-1-2-9-26)16(13-25-27)19(28)24-12-14-4-3-7-23-11-14/h1-11,13H,12H2,(H,24,28).
What are the key properties of 1-(2-chloro-5-fluorophenyl)-N-(pyridin-3-ylmethyl)-5-pyrrol-1-ylpyrazole-4-carboxamide?
1-(2-chloro-5-fluorophenyl)-N-(pyridin-3-ylmethyl)-5-pyrrol-1-ylpyrazole-4-carboxamide has a molecular weight of 395.83 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-fluorophenyl)-N-(pyridin-3-ylmethyl)-5-pyrrol-1-ylpyrazole-4-carboxamide is sourced from PubChem (CID 51053365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).