benzyl N-[4-(5-cyano-1H-pyrazol-4-yl)-3,4-dihydroxybutyl]carbamate

C16H18N4O4 — CID 171887937

IUPACbenzyl N-[4-(5-cyano-1H-pyrazol-4-yl)-3,4-dihydroxybutyl]carbamate
SMILESN#Cc1[nH]ncc1C(O)C(O)CCNC(=O)OCc1ccccc1
InChIInChI=1S/C16H18N4O4/c17-8-13-12(9-19-20-13)15(22)14(21)6-7-18-16(23)24-10-11-4-2-1-3-5-11/h1-5,9,14-15,21-22H,6-7,10H2,(H,18,23)(H,19,20)
InChIKeyZSPPUZDVRUUDFH-UHFFFAOYSA-N
MW330.34 g/mol
LogP0.99
Rot. Bonds7

About benzyl N-[4-(5-cyano-1H-pyrazol-4-yl)-3,4-dihydroxybutyl]carbamate

benzyl N-[4-(5-cyano-1H-pyrazol-4-yl)-3,4-dihydroxybutyl]carbamate (PubChem CID 171887937) has the molecular formula C16H18N4O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is benzyl N-[4-(5-cyano-1H-pyrazol-4-yl)-3,4-dihydroxybutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(5-cyano-1H-pyrazol-4-yl)-3,4-dihydroxybutyl]carbamate
PubChem CID171887937
Molecular FormulaC16H18N4O4
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC Namebenzyl N-[4-(5-cyano-1H-pyrazol-4-yl)-3,4-dihydroxybutyl]carbamate
SMILESN#Cc1[nH]ncc1C(O)C(O)CCNC(=O)OCc1ccccc1
InChIInChI=1S/C16H18N4O4/c17-8-13-12(9-19-20-13)15(22)14(21)6-7-18-16(23)24-10-11-4-2-1-3-5-11/h1-5,9,14-15,21-22H,6-7,10H2,(H,18,23)(H,19,20)
InChIKeyZSPPUZDVRUUDFH-UHFFFAOYSA-N
XLogP0.99
TPSA131.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 50.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl N-[3,4-dihydroxy-4-(1H-indazol-4-yl)butyl]carbamate
CID 171888590
tert-butyl N-[4-(5-cyano-1H-pyrazol-4-yl)-3,4-dihydroxybutyl]carbamate
CID 171884353
benzyl N-[4-(4-cyanophenyl)-3,4-dihydroxybutyl]carbamate
CID 171888151
benzyl N-[4-(2-cyano-4-fluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171888464
benzyl N-[3,4-dihydroxy-4-(5-hydroxypyrimidin-2-yl)butyl]carbamate
CID 171887887
benzyl N-(3,4-dihydroxy-4-pyrimidin-5-ylbutyl)carbamate
CID 171887825
benzyl N-[4-(4-chloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171887900
benzyl N-[4-(6-cyano-5-fluoro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171888391
benzyl N-[4-(5-amino-2-chloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171888075
benzyl N-[4-(6-amino-4-chloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171888074
benzyl N-[4-(2-fluoropyrimidin-5-yl)-3,4-dihydroxybutyl]carbamate
CID 171887865
benzyl N-[4-(2-amino-5-bromophenyl)-3,4-dihydroxybutyl]carbamate
CID 171889522

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(5-cyano-1H-pyrazol-4-yl)-3,4-dihydroxybutyl]carbamate?
The IUPAC name of benzyl N-[4-(5-cyano-1H-pyrazol-4-yl)-3,4-dihydroxybutyl]carbamate (CID 171887937) is benzyl N-[4-(5-cyano-1H-pyrazol-4-yl)-3,4-dihydroxybutyl]carbamate.
What is the SMILES notation for benzyl N-[4-(5-cyano-1H-pyrazol-4-yl)-3,4-dihydroxybutyl]carbamate?
The canonical SMILES for benzyl N-[4-(5-cyano-1H-pyrazol-4-yl)-3,4-dihydroxybutyl]carbamate is N#Cc1[nH]ncc1C(O)C(O)CCNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-(5-cyano-1H-pyrazol-4-yl)-3,4-dihydroxybutyl]carbamate?
The InChIKey is ZSPPUZDVRUUDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4/c17-8-13-12(9-19-20-13)15(22)14(21)6-7-18-16(23)24-10-11-4-2-1-3-5-11/h1-5,9,14-15,21-22H,6-7,10H2,(H,18,23)(H,19,20).
What are the key properties of benzyl N-[4-(5-cyano-1H-pyrazol-4-yl)-3,4-dihydroxybutyl]carbamate?
benzyl N-[4-(5-cyano-1H-pyrazol-4-yl)-3,4-dihydroxybutyl]carbamate has a molecular weight of 330.34 g/mol, XLogP of 0.99, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(5-cyano-1H-pyrazol-4-yl)-3,4-dihydroxybutyl]carbamate is sourced from PubChem (CID 171887937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).