benzyl N-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)-2,3-dihydroxypropyl]carbamate

C15H17N5O4 — CID 171855556

IUPACbenzyl N-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)-2,3-dihydroxypropyl]carbamate
SMILESN#Cc1c(N)n[nH]c1C(O)C(O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C15H17N5O4/c16-6-10-12(19-20-14(10)17)13(22)11(21)7-18-15(23)24-8-9-4-2-1-3-5-9/h1-5,11,13,21-22H,7-8H2,(H,18,23)(H3,17,19,20)
InChIKeyOVLPXBAMOYLWQN-UHFFFAOYSA-N
MW331.33 g/mol
LogP0.18
Rot. Bonds6

About benzyl N-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)-2,3-dihydroxypropyl]carbamate

benzyl N-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)-2,3-dihydroxypropyl]carbamate (PubChem CID 171855556) has the molecular formula C15H17N5O4 and a molecular weight of 331.33 g/mol. Its IUPAC name is benzyl N-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)-2,3-dihydroxypropyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)-2,3-dihydroxypropyl]carbamate
PubChem CID171855556
Molecular FormulaC15H17N5O4
Molecular Weight331.33 g/mol
Exact Mass331.13
IUPAC Namebenzyl N-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)-2,3-dihydroxypropyl]carbamate
SMILESN#Cc1c(N)n[nH]c1C(O)C(O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C15H17N5O4/c16-6-10-12(19-20-14(10)17)13(22)11(21)7-18-15(23)24-8-9-4-2-1-3-5-9/h1-5,11,13,21-22H,7-8H2,(H,18,23)(H3,17,19,20)
InChIKeyOVLPXBAMOYLWQN-UHFFFAOYSA-N
XLogP0.18
TPSA157.28 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 50.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl N-[3-(3-cyano-2-pyridinyl)-2,3-dihydroxypropyl]carbamate
CID 171855591
benzyl N-[3-(1-aminoisoquinolin-4-yl)-2,3-dihydroxypropyl]carbamate
CID 171856679
benzyl N-[3-(2-amino-5-bromo-3-pyridinyl)-2,3-dihydroxypropyl]carbamate
CID 171857015
benzyl N-[4-(5-cyano-1H-pyrazol-4-yl)-3,4-dihydroxybutyl]carbamate
CID 171887937
benzyl N-[2,3-dihydroxy-3-(2-hydroxyphenyl)propyl]carbamate
CID 171855358
benzyl N-[3-(3-chloro-5-cyanophenyl)-2,3-dihydroxypropyl]carbamate
CID 171855951
benzyl N-[3-(5-cyano-2-methoxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171856412
benzyl N-[3-[4-(2-cyanoethoxy)phenyl]-2,3-dihydroxypropyl]carbamate
CID 171856624
benzyl N-[3-(4-hydrazinylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855602
benzyl N-[(2R,3S)-2,3-dihydroxypent-4-enyl]carbamate
CID 14701263
benzyl N-[2,3-dihydroxy-3-(3-phenylmethoxyphenyl)propyl]carbamate
CID 171856933
benzyl N-[3-(5-amino-1-methylpyrazol-4-yl)-2,3-dihydroxypropyl]carbamate
CID 171855435

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)-2,3-dihydroxypropyl]carbamate?
The IUPAC name of benzyl N-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)-2,3-dihydroxypropyl]carbamate (CID 171855556) is benzyl N-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)-2,3-dihydroxypropyl]carbamate.
What is the SMILES notation for benzyl N-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)-2,3-dihydroxypropyl]carbamate?
The canonical SMILES for benzyl N-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)-2,3-dihydroxypropyl]carbamate is N#Cc1c(N)n[nH]c1C(O)C(O)CNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)-2,3-dihydroxypropyl]carbamate?
The InChIKey is OVLPXBAMOYLWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O4/c16-6-10-12(19-20-14(10)17)13(22)11(21)7-18-15(23)24-8-9-4-2-1-3-5-9/h1-5,11,13,21-22H,7-8H2,(H,18,23)(H3,17,19,20).
What are the key properties of benzyl N-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)-2,3-dihydroxypropyl]carbamate?
benzyl N-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)-2,3-dihydroxypropyl]carbamate has a molecular weight of 331.33 g/mol, XLogP of 0.18, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)-2,3-dihydroxypropyl]carbamate is sourced from PubChem (CID 171855556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).