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

C14H15F2N5O2 — CID 174997494

IUPAC[(1S)-1-[5-[4-amino-1-(difluoromethyl)pyrazol-5-yl]-3-pyridinyl]but-3-enyl] carbamate
SMILESC=CC[C@H](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)/t11-/m0/s1
InChIKeyXJPFZEGGNZBCJC-NSHDSACASA-N
MW323.30 g/mol
LogP2.63
Rot. Bonds6

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

[(1S)-1-[5-[4-amino-1-(difluoromethyl)pyrazol-5-yl]-3-pyridinyl]but-3-enyl] carbamate (PubChem CID 174997494) has the molecular formula C14H15F2N5O2 and a molecular weight of 323.30 g/mol. Its IUPAC name is [(1S)-1-[5-[4-amino-1-(difluoromethyl)pyrazol-5-yl]-3-pyridinyl]but-3-enyl] carbamate.

Molecular Properties

Compound Name[(1S)-1-[5-[4-amino-1-(difluoromethyl)pyrazol-5-yl]-3-pyridinyl]but-3-enyl] carbamate
PubChem CID174997494
Molecular FormulaC14H15F2N5O2
Molecular Weight323.30 g/mol
Exact Mass323.12
IUPAC Name[(1S)-1-[5-[4-amino-1-(difluoromethyl)pyrazol-5-yl]-3-pyridinyl]but-3-enyl] carbamate
SMILESC=CC[C@H](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)/t11-/m0/s1
InChIKeyXJPFZEGGNZBCJC-NSHDSACASA-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 [(1S)-1-[5-[4-amino-1-(difluoromethyl)pyrazol-5-yl]-3-pyridinyl]but-3-enyl] carbamate?
The IUPAC name of [(1S)-1-[5-[4-amino-1-(difluoromethyl)pyrazol-5-yl]-3-pyridinyl]but-3-enyl] carbamate (CID 174997494) is [(1S)-1-[5-[4-amino-1-(difluoromethyl)pyrazol-5-yl]-3-pyridinyl]but-3-enyl] carbamate.
What is the SMILES notation for [(1S)-1-[5-[4-amino-1-(difluoromethyl)pyrazol-5-yl]-3-pyridinyl]but-3-enyl] carbamate?
The canonical SMILES for [(1S)-1-[5-[4-amino-1-(difluoromethyl)pyrazol-5-yl]-3-pyridinyl]but-3-enyl] carbamate is C=CC[C@H](OC(N)=O)c1cncc(-c2c(N)cnn2C(F)F)c1.
What is the InChIKey of [(1S)-1-[5-[4-amino-1-(difluoromethyl)pyrazol-5-yl]-3-pyridinyl]but-3-enyl] carbamate?
The InChIKey is XJPFZEGGNZBCJC-NSHDSACASA-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)/t11-/m0/s1.
What are the key properties of [(1S)-1-[5-[4-amino-1-(difluoromethyl)pyrazol-5-yl]-3-pyridinyl]but-3-enyl] carbamate?
[(1S)-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 [(1S)-1-[5-[4-amino-1-(difluoromethyl)pyrazol-5-yl]-3-pyridinyl]but-3-enyl] carbamate is sourced from PubChem (CID 174997494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).