benzyl N-[(2S)-1-[2-(2-chloroacetyl)-2-(1H-pyrazol-5-ylmethyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate

C20H26ClN5O4 — CID 162680102

IUPACbenzyl N-[(2S)-1-[2-(2-chloroacetyl)-2-(1H-pyrazol-5-ylmethyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NN(Cc1ccn[nH]1)C(=O)CCl
InChIInChI=1S/C20H26ClN5O4/c1-14(2)10-17(23-20(29)30-13-15-6-4-3-5-7-15)19(28)25-26(18(27)11-21)12-16-8-9-22-24-16/h3-9,14,17H,10-13H2,1-2H3,(H,22,24)(H,23,29)(H,25,28)/t17-/m0/s1
InChIKeyQEVGXZNIRSQQAE-KRWDZBQOSA-N
MW435.91 g/mol
LogP2.35
Rot. Bonds9

About benzyl N-[(2S)-1-[2-(2-chloroacetyl)-2-(1H-pyrazol-5-ylmethyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-1-[2-(2-chloroacetyl)-2-(1H-pyrazol-5-ylmethyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 162680102) has the molecular formula C20H26ClN5O4 and a molecular weight of 435.91 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[2-(2-chloroacetyl)-2-(1H-pyrazol-5-ylmethyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[2-(2-chloroacetyl)-2-(1H-pyrazol-5-ylmethyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID162680102
Molecular FormulaC20H26ClN5O4
Molecular Weight435.91 g/mol
Exact Mass435.17
IUPAC Namebenzyl N-[(2S)-1-[2-(2-chloroacetyl)-2-(1H-pyrazol-5-ylmethyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NN(Cc1ccn[nH]1)C(=O)CCl
InChIInChI=1S/C20H26ClN5O4/c1-14(2)10-17(23-20(29)30-13-15-6-4-3-5-7-15)19(28)25-26(18(27)11-21)12-16-8-9-22-24-16/h3-9,14,17H,10-13H2,1-2H3,(H,22,24)(H,23,29)(H,25,28)/t17-/m0/s1
InChIKeyQEVGXZNIRSQQAE-KRWDZBQOSA-N
XLogP2.35
TPSA116.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.91
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[2-(2-chloroacetyl)-2-(1H-pyrazol-5-ylmethyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[2-(2-chloroacetyl)-2-(1H-pyrazol-5-ylmethyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate (CID 162680102) is benzyl N-[(2S)-1-[2-(2-chloroacetyl)-2-(1H-pyrazol-5-ylmethyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[2-(2-chloroacetyl)-2-(1H-pyrazol-5-ylmethyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[2-(2-chloroacetyl)-2-(1H-pyrazol-5-ylmethyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NN(Cc1ccn[nH]1)C(=O)CCl.
What is the InChIKey of benzyl N-[(2S)-1-[2-(2-chloroacetyl)-2-(1H-pyrazol-5-ylmethyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is QEVGXZNIRSQQAE-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H26ClN5O4/c1-14(2)10-17(23-20(29)30-13-15-6-4-3-5-7-15)19(28)25-26(18(27)11-21)12-16-8-9-22-24-16/h3-9,14,17H,10-13H2,1-2H3,(H,22,24)(H,23,29)(H,25,28)/t17-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[2-(2-chloroacetyl)-2-(1H-pyrazol-5-ylmethyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S)-1-[2-(2-chloroacetyl)-2-(1H-pyrazol-5-ylmethyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 435.91 g/mol, XLogP of 2.35, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[2-(2-chloroacetyl)-2-(1H-pyrazol-5-ylmethyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 162680102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).