N-prop-2-ynyl-2-[4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-1,4-diazepan-1-yl]acetamide

C17H23N5O2 — CID 71876325

IUPACN-prop-2-ynyl-2-[4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-1,4-diazepan-1-yl]acetamide
SMILESC#CCNC(=O)CN1CCCN(C(=O)c2n[nH]c3c2CCC3)CC1
InChIInChI=1S/C17H23N5O2/c1-2-7-18-15(23)12-21-8-4-9-22(11-10-21)17(24)16-13-5-3-6-14(13)19-20-16/h1H,3-12H2,(H,18,23)(H,19,20)
InChIKeyBZIWGVUEZCLSBU-UHFFFAOYSA-N
MW329.40 g/mol
LogP-0.20
Rot. Bonds4

About N-prop-2-ynyl-2-[4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-1,4-diazepan-1-yl]acetamide

N-prop-2-ynyl-2-[4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-1,4-diazepan-1-yl]acetamide (PubChem CID 71876325) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is N-prop-2-ynyl-2-[4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-prop-2-ynyl-2-[4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-1,4-diazepan-1-yl]acetamide
PubChem CID71876325
Molecular FormulaC17H23N5O2
Molecular Weight329.40 g/mol
Exact Mass329.19
IUPAC NameN-prop-2-ynyl-2-[4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-1,4-diazepan-1-yl]acetamide
SMILESC#CCNC(=O)CN1CCCN(C(=O)c2n[nH]c3c2CCC3)CC1
InChIInChI=1S/C17H23N5O2/c1-2-7-18-15(23)12-21-8-4-9-22(11-10-21)17(24)16-13-5-3-6-14(13)19-20-16/h1H,3-12H2,(H,18,23)(H,19,20)
InChIKeyBZIWGVUEZCLSBU-UHFFFAOYSA-N
XLogP-0.20
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-oxo-2-(prop-2-ynylamino)ethyl]-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide
CID 31313709
ethyl 4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperazine-1-carboxylate
CID 110388853
1-[4-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carbonyl)piperazin-1-yl]ethanone
CID 75489364
(4-methylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 53017418
[(4S)-4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepan-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 124958860
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
CID 126804835
N-(4-fluorophenyl)-N-methyl-4-[2-oxo-2-(prop-2-ynylamino)ethyl]-1,4-diazepane-1-carboxamide
CID 91651326
2-(3-methyl-1,2-oxazol-5-yl)-1-[4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 134713194
furan-3-yl-[4-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 134712403
N-(cyclopropylmethyl)-1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperidine-3-carboxamide
CID 138996028
(4-pyrimidin-2-ylpiperazin-1-yl)-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
CID 110388861
[4-(1,2-benzoxazol-3-ylmethyl)-1,4-diazepan-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 46379720

Frequently Asked Questions

What is the IUPAC name of N-prop-2-ynyl-2-[4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N-prop-2-ynyl-2-[4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-1,4-diazepan-1-yl]acetamide (CID 71876325) is N-prop-2-ynyl-2-[4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N-prop-2-ynyl-2-[4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N-prop-2-ynyl-2-[4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-1,4-diazepan-1-yl]acetamide is C#CCNC(=O)CN1CCCN(C(=O)c2n[nH]c3c2CCC3)CC1.
What is the InChIKey of N-prop-2-ynyl-2-[4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-1,4-diazepan-1-yl]acetamide?
The InChIKey is BZIWGVUEZCLSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2/c1-2-7-18-15(23)12-21-8-4-9-22(11-10-21)17(24)16-13-5-3-6-14(13)19-20-16/h1H,3-12H2,(H,18,23)(H,19,20).
What are the key properties of N-prop-2-ynyl-2-[4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-1,4-diazepan-1-yl]acetamide?
N-prop-2-ynyl-2-[4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-1,4-diazepan-1-yl]acetamide has a molecular weight of 329.40 g/mol, XLogP of -0.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-prop-2-ynyl-2-[4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 71876325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).