3-[(4-fluoro-3-methoxyphenyl)methylamino]-5-(pyridin-3-ylamino)-1H-pyrazole-4-carboxamide

C17H17FN6O2 — CID 71765521

IUPAC3-[(4-fluoro-3-methoxyphenyl)methylamino]-5-(pyridin-3-ylamino)-1H-pyrazole-4-carboxamide
SMILESCOc1cc(CNc2n[nH]c(Nc3cccnc3)c2C(N)=O)ccc1F
InChIInChI=1S/C17H17FN6O2/c1-26-13-7-10(4-5-12(13)18)8-21-16-14(15(19)25)17(24-23-16)22-11-3-2-6-20-9-11/h2-7,9H,8H2,1H3,(H2,19,25)(H3,21,22,23,24)
InChIKeyIELQYUBJBOGLBJ-UHFFFAOYSA-N
MW356.36 g/mol
LogP2.41
Rot. Bonds7

About 3-[(4-fluoro-3-methoxyphenyl)methylamino]-5-(pyridin-3-ylamino)-1H-pyrazole-4-carboxamide

3-[(4-fluoro-3-methoxyphenyl)methylamino]-5-(pyridin-3-ylamino)-1H-pyrazole-4-carboxamide (PubChem CID 71765521) has the molecular formula C17H17FN6O2 and a molecular weight of 356.36 g/mol. Its IUPAC name is 3-[(4-fluoro-3-methoxyphenyl)methylamino]-5-(pyridin-3-ylamino)-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[(4-fluoro-3-methoxyphenyl)methylamino]-5-(pyridin-3-ylamino)-1H-pyrazole-4-carboxamide
PubChem CID71765521
Molecular FormulaC17H17FN6O2
Molecular Weight356.36 g/mol
Exact Mass356.14
IUPAC Name3-[(4-fluoro-3-methoxyphenyl)methylamino]-5-(pyridin-3-ylamino)-1H-pyrazole-4-carboxamide
SMILESCOc1cc(CNc2n[nH]c(Nc3cccnc3)c2C(N)=O)ccc1F
InChIInChI=1S/C17H17FN6O2/c1-26-13-7-10(4-5-12(13)18)8-21-16-14(15(19)25)17(24-23-16)22-11-3-2-6-20-9-11/h2-7,9H,8H2,1H3,(H2,19,25)(H3,21,22,23,24)
InChIKeyIELQYUBJBOGLBJ-UHFFFAOYSA-N
XLogP2.41
TPSA117.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.36
LogP ≤ 52.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluoro-3-methoxyphenyl)methylamino]-5-(pyridin-3-ylamino)-1H-pyrazole-4-carboxamide?
The IUPAC name of 3-[(4-fluoro-3-methoxyphenyl)methylamino]-5-(pyridin-3-ylamino)-1H-pyrazole-4-carboxamide (CID 71765521) is 3-[(4-fluoro-3-methoxyphenyl)methylamino]-5-(pyridin-3-ylamino)-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 3-[(4-fluoro-3-methoxyphenyl)methylamino]-5-(pyridin-3-ylamino)-1H-pyrazole-4-carboxamide?
The canonical SMILES for 3-[(4-fluoro-3-methoxyphenyl)methylamino]-5-(pyridin-3-ylamino)-1H-pyrazole-4-carboxamide is COc1cc(CNc2n[nH]c(Nc3cccnc3)c2C(N)=O)ccc1F.
What is the InChIKey of 3-[(4-fluoro-3-methoxyphenyl)methylamino]-5-(pyridin-3-ylamino)-1H-pyrazole-4-carboxamide?
The InChIKey is IELQYUBJBOGLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN6O2/c1-26-13-7-10(4-5-12(13)18)8-21-16-14(15(19)25)17(24-23-16)22-11-3-2-6-20-9-11/h2-7,9H,8H2,1H3,(H2,19,25)(H3,21,22,23,24).
What are the key properties of 3-[(4-fluoro-3-methoxyphenyl)methylamino]-5-(pyridin-3-ylamino)-1H-pyrazole-4-carboxamide?
3-[(4-fluoro-3-methoxyphenyl)methylamino]-5-(pyridin-3-ylamino)-1H-pyrazole-4-carboxamide has a molecular weight of 356.36 g/mol, XLogP of 2.41, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluoro-3-methoxyphenyl)methylamino]-5-(pyridin-3-ylamino)-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 71765521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).