1-fluorobutyl N-[(1-fluorobutoxycarbonylamino)-pyrazol-1-ylmethylidene]carbamate

C14H20F2N4O4 — CID 70181386

IUPAC1-fluorobutyl N-[(1-fluorobutoxycarbonylamino)-pyrazol-1-ylmethylidene]carbamate
SMILESCCCC(F)OC(=O)N=C(NC(=O)OC(F)CCC)n1cccn1
InChIInChI=1S/C14H20F2N4O4/c1-3-6-10(15)23-13(21)18-12(20-9-5-8-17-20)19-14(22)24-11(16)7-4-2/h5,8-11H,3-4,6-7H2,1-2H3,(H,18,19,21,22)
InChIKeyVRMIROWCUCHRKF-UHFFFAOYSA-N
MW346.33 g/mol
LogP3.14
Rot. Bonds6

About 1-fluorobutyl N-[(1-fluorobutoxycarbonylamino)-pyrazol-1-ylmethylidene]carbamate

1-fluorobutyl N-[(1-fluorobutoxycarbonylamino)-pyrazol-1-ylmethylidene]carbamate (PubChem CID 70181386) has the molecular formula C14H20F2N4O4 and a molecular weight of 346.33 g/mol. Its IUPAC name is 1-fluorobutyl N-[(1-fluorobutoxycarbonylamino)-pyrazol-1-ylmethylidene]carbamate.

Molecular Properties

Compound Name1-fluorobutyl N-[(1-fluorobutoxycarbonylamino)-pyrazol-1-ylmethylidene]carbamate
PubChem CID70181386
Molecular FormulaC14H20F2N4O4
Molecular Weight346.33 g/mol
Exact Mass346.15
IUPAC Name1-fluorobutyl N-[(1-fluorobutoxycarbonylamino)-pyrazol-1-ylmethylidene]carbamate
SMILESCCCC(F)OC(=O)N=C(NC(=O)OC(F)CCC)n1cccn1
InChIInChI=1S/C14H20F2N4O4/c1-3-6-10(15)23-13(21)18-12(20-9-5-8-17-20)19-14(22)24-11(16)7-4-2/h5,8-11H,3-4,6-7H2,1-2H3,(H,18,19,21,22)
InChIKeyVRMIROWCUCHRKF-UHFFFAOYSA-N
XLogP3.14
TPSA94.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.33
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N,N'-Bis(tert-butoxycarbonyl)-1H-pyrazole-1-carboxamidine
CID 4428040
N-(tert-Butoxycarbonyl)-1H-pyrazole-1-carboxamidine
CID 9605068
tert-butyl (E)-(((tert-butoxycarbonyl)imino)(1H-pyrazol-1-yl)methyl)carbamate
CID 6107782
N,N'-Di-Boc-1H-pyrazole-1-carboxamidine
CID 6383521
N-Boc-1H-pyrazole-1-carboximidamide
CID 5953670
Tert-butyl ((1H-pyrazol-1-YL)((2,2,2-trifluoroacetyl)imino)methyl)carbamate
CID 129539962
N-Boc-1H-pyrazole-1-carboxamidine
CID 3906757
CID 142584940
CID 142584940
N-Boc-N'-TFA-pyrazole-1-carboxamidine, 95%
CID 126956697
n,n-Di-boc-1h-pyrazole-1-carboxamidine
CID 22592956
tert-butyl N-[4-[[pyrazol-1-yl-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]butyl]carbamate
CID 147823308
tert-butyl N-(2,2-difluoroethyl)-N-(N-methyl-C-pyrazol-1-ylcarbonimidoyl)carbamate
CID 155352503

Frequently Asked Questions

What is the IUPAC name of 1-fluorobutyl N-[(1-fluorobutoxycarbonylamino)-pyrazol-1-ylmethylidene]carbamate?
The IUPAC name of 1-fluorobutyl N-[(1-fluorobutoxycarbonylamino)-pyrazol-1-ylmethylidene]carbamate (CID 70181386) is 1-fluorobutyl N-[(1-fluorobutoxycarbonylamino)-pyrazol-1-ylmethylidene]carbamate.
What is the SMILES notation for 1-fluorobutyl N-[(1-fluorobutoxycarbonylamino)-pyrazol-1-ylmethylidene]carbamate?
The canonical SMILES for 1-fluorobutyl N-[(1-fluorobutoxycarbonylamino)-pyrazol-1-ylmethylidene]carbamate is CCCC(F)OC(=O)N=C(NC(=O)OC(F)CCC)n1cccn1.
What is the InChIKey of 1-fluorobutyl N-[(1-fluorobutoxycarbonylamino)-pyrazol-1-ylmethylidene]carbamate?
The InChIKey is VRMIROWCUCHRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N4O4/c1-3-6-10(15)23-13(21)18-12(20-9-5-8-17-20)19-14(22)24-11(16)7-4-2/h5,8-11H,3-4,6-7H2,1-2H3,(H,18,19,21,22).
What are the key properties of 1-fluorobutyl N-[(1-fluorobutoxycarbonylamino)-pyrazol-1-ylmethylidene]carbamate?
1-fluorobutyl N-[(1-fluorobutoxycarbonylamino)-pyrazol-1-ylmethylidene]carbamate has a molecular weight of 346.33 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluorobutyl N-[(1-fluorobutoxycarbonylamino)-pyrazol-1-ylmethylidene]carbamate is sourced from PubChem (CID 70181386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).