tert-butyl 5-(5-aminopyrazol-1-yl)pentanoate;tert-butyl 5-oxopentanoate;but-3-ynylhydrazine

C25H45N5O5 — CID 158129543

IUPACtert-butyl 5-(5-aminopyrazol-1-yl)pentanoate;tert-butyl 5-oxopentanoate;but-3-ynylhydrazine
SMILESC#CCCNN.CC(C)(C)OC(=O)CCCC=O.CC(C)(C)OC(=O)CCCCn1nccc1N
InChIInChI=1S/C12H21N3O2.C9H16O3.C4H8N2/c1-12(2,3)17-11(16)6-4-5-9-15-10(13)7-8-14-15;1-9(2,3)12-8(11)6-4-5-7-10;1-2-3-4-6-5/h7-8H,4-6,9,13H2,1-3H3;7H,4-6H2,1-3H3;1,6H,3-5H2
InChIKeyFSPHNIQYEGZKBS-UHFFFAOYSA-N
MW495.67 g/mol
LogP3.15
Rot. Bonds11

About tert-butyl 5-(5-aminopyrazol-1-yl)pentanoate;tert-butyl 5-oxopentanoate;but-3-ynylhydrazine

tert-butyl 5-(5-aminopyrazol-1-yl)pentanoate;tert-butyl 5-oxopentanoate;but-3-ynylhydrazine (PubChem CID 158129543) has the molecular formula C25H45N5O5 and a molecular weight of 495.67 g/mol. Its IUPAC name is tert-butyl 5-(5-aminopyrazol-1-yl)pentanoate;tert-butyl 5-oxopentanoate;but-3-ynylhydrazine.

Molecular Properties

Compound Nametert-butyl 5-(5-aminopyrazol-1-yl)pentanoate;tert-butyl 5-oxopentanoate;but-3-ynylhydrazine
PubChem CID158129543
Molecular FormulaC25H45N5O5
Molecular Weight495.67 g/mol
Exact Mass495.34
IUPAC Nametert-butyl 5-(5-aminopyrazol-1-yl)pentanoate;tert-butyl 5-oxopentanoate;but-3-ynylhydrazine
SMILESC#CCCNN.CC(C)(C)OC(=O)CCCC=O.CC(C)(C)OC(=O)CCCCn1nccc1N
InChIInChI=1S/C12H21N3O2.C9H16O3.C4H8N2/c1-12(2,3)17-11(16)6-4-5-9-15-10(13)7-8-14-15;1-9(2,3)12-8(11)6-4-5-7-10;1-2-3-4-6-5/h7-8H,4-6,9,13H2,1-3H3;7H,4-6H2,1-3H3;1,6H,3-5H2
InChIKeyFSPHNIQYEGZKBS-UHFFFAOYSA-N
XLogP3.15
TPSA151.56 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.67
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl 5-(5-aminopyrazol-1-yl)pentanoate;tert-butyl 5-oxopentanoate;but-3-ynylhydrazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-(5-methylpyrazol-1-yl)propanoate
CID 116662728
tert-butyl undec-10-ynoate
CID 134894992
tert-butyl oct-7-ynoate
CID 162776482
3-(5-aminopyrazol-1-yl)propanoic acid
CID 23005548
tert-butyl (6R)-6-methyl-9-oxononanoate
CID 10490374
12-oxododecyl pent-4-ynoate
CID 101113413
ditert-butyl pentanedioate
CID 3016405
tert-butyl 7-amino-7-oxoheptanoate
CID 88902812
tert-butyl N-[1-(5-chloropyrazol-1-yl)-2-methylpropan-2-yl]carbamate
CID 178139555
bis(5-oxopentanoyl) decanedioate
CID 175084020
tert-butyl 3-oxohept-6-ynoate
CID 121216833
methyl 4-(5-bromopyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 66988829

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(5-aminopyrazol-1-yl)pentanoate;tert-butyl 5-oxopentanoate;but-3-ynylhydrazine?
The IUPAC name of tert-butyl 5-(5-aminopyrazol-1-yl)pentanoate;tert-butyl 5-oxopentanoate;but-3-ynylhydrazine (CID 158129543) is tert-butyl 5-(5-aminopyrazol-1-yl)pentanoate;tert-butyl 5-oxopentanoate;but-3-ynylhydrazine.
What is the SMILES notation for tert-butyl 5-(5-aminopyrazol-1-yl)pentanoate;tert-butyl 5-oxopentanoate;but-3-ynylhydrazine?
The canonical SMILES for tert-butyl 5-(5-aminopyrazol-1-yl)pentanoate;tert-butyl 5-oxopentanoate;but-3-ynylhydrazine is C#CCCNN.CC(C)(C)OC(=O)CCCC=O.CC(C)(C)OC(=O)CCCCn1nccc1N.
What is the InChIKey of tert-butyl 5-(5-aminopyrazol-1-yl)pentanoate;tert-butyl 5-oxopentanoate;but-3-ynylhydrazine?
The InChIKey is FSPHNIQYEGZKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2.C9H16O3.C4H8N2/c1-12(2,3)17-11(16)6-4-5-9-15-10(13)7-8-14-15;1-9(2,3)12-8(11)6-4-5-7-10;1-2-3-4-6-5/h7-8H,4-6,9,13H2,1-3H3;7H,4-6H2,1-3H3;1,6H,3-5H2.
What are the key properties of tert-butyl 5-(5-aminopyrazol-1-yl)pentanoate;tert-butyl 5-oxopentanoate;but-3-ynylhydrazine?
tert-butyl 5-(5-aminopyrazol-1-yl)pentanoate;tert-butyl 5-oxopentanoate;but-3-ynylhydrazine has a molecular weight of 495.67 g/mol, XLogP of 3.15, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(5-aminopyrazol-1-yl)pentanoate;tert-butyl 5-oxopentanoate;but-3-ynylhydrazine is sourced from PubChem (CID 158129543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).