1-[5-[4-amino-1-(difluoromethyl)pyrazol-5-yl]-3-pyridinyl]but-3-enyl carbamate

C14H15F2N5O2 — CID 174997495

IUPAC1-[5-[4-amino-1-(difluoromethyl)pyrazol-5-yl]-3-pyridinyl]but-3-enyl carbamate
SMILESC=CCC(OC(N)=O)c1cncc(-c2c(N)cnn2C(F)F)c1
InChIInChI=1S/C14H15F2N5O2/c1-2-3-11(23-14(18)22)8-4-9(6-19-5-8)12-10(17)7-20-21(12)13(15)16/h2,4-7,11,13H,1,3,17H2,(H2,18,22)
InChIKeyXJPFZEGGNZBCJC-UHFFFAOYSA-N
MW323.30 g/mol
LogP2.63
Rot. Bonds6

About 1-[5-[4-amino-1-(difluoromethyl)pyrazol-5-yl]-3-pyridinyl]but-3-enyl carbamate

1-[5-[4-amino-1-(difluoromethyl)pyrazol-5-yl]-3-pyridinyl]but-3-enyl carbamate (PubChem CID 174997495) has the molecular formula C14H15F2N5O2 and a molecular weight of 323.30 g/mol. Its IUPAC name is 1-[5-[4-amino-1-(difluoromethyl)pyrazol-5-yl]-3-pyridinyl]but-3-enyl carbamate.

Molecular Properties

Compound Name1-[5-[4-amino-1-(difluoromethyl)pyrazol-5-yl]-3-pyridinyl]but-3-enyl carbamate
PubChem CID174997495
Molecular FormulaC14H15F2N5O2
Molecular Weight323.30 g/mol
Exact Mass323.12
IUPAC Name1-[5-[4-amino-1-(difluoromethyl)pyrazol-5-yl]-3-pyridinyl]but-3-enyl carbamate
SMILESC=CCC(OC(N)=O)c1cncc(-c2c(N)cnn2C(F)F)c1
InChIInChI=1S/C14H15F2N5O2/c1-2-3-11(23-14(18)22)8-4-9(6-19-5-8)12-10(17)7-20-21(12)13(15)16/h2,4-7,11,13H,1,3,17H2,(H2,18,22)
InChIKeyXJPFZEGGNZBCJC-UHFFFAOYSA-N
XLogP2.63
TPSA109.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.30
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-amino-1-(difluoromethyl)pyrazol-5-yl]-3-pyridinyl]but-3-enyl carbamate?
The IUPAC name of 1-[5-[4-amino-1-(difluoromethyl)pyrazol-5-yl]-3-pyridinyl]but-3-enyl carbamate (CID 174997495) is 1-[5-[4-amino-1-(difluoromethyl)pyrazol-5-yl]-3-pyridinyl]but-3-enyl carbamate.
What is the SMILES notation for 1-[5-[4-amino-1-(difluoromethyl)pyrazol-5-yl]-3-pyridinyl]but-3-enyl carbamate?
The canonical SMILES for 1-[5-[4-amino-1-(difluoromethyl)pyrazol-5-yl]-3-pyridinyl]but-3-enyl carbamate is C=CCC(OC(N)=O)c1cncc(-c2c(N)cnn2C(F)F)c1.
What is the InChIKey of 1-[5-[4-amino-1-(difluoromethyl)pyrazol-5-yl]-3-pyridinyl]but-3-enyl carbamate?
The InChIKey is XJPFZEGGNZBCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2N5O2/c1-2-3-11(23-14(18)22)8-4-9(6-19-5-8)12-10(17)7-20-21(12)13(15)16/h2,4-7,11,13H,1,3,17H2,(H2,18,22).
What are the key properties of 1-[5-[4-amino-1-(difluoromethyl)pyrazol-5-yl]-3-pyridinyl]but-3-enyl carbamate?
1-[5-[4-amino-1-(difluoromethyl)pyrazol-5-yl]-3-pyridinyl]but-3-enyl carbamate has a molecular weight of 323.30 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-amino-1-(difluoromethyl)pyrazol-5-yl]-3-pyridinyl]but-3-enyl carbamate is sourced from PubChem (CID 174997495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).