4-(1,3-benzodioxol-5-ylmethyl)-N-(1H-pyrazol-5-ylmethyl)piperazine-1-carboxamide

C17H21N5O3 — CID 51084994

IUPAC4-(1,3-benzodioxol-5-ylmethyl)-N-(1H-pyrazol-5-ylmethyl)piperazine-1-carboxamide
SMILESO=C(NCc1ccn[nH]1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C17H21N5O3/c23-17(18-10-14-3-4-19-20-14)22-7-5-21(6-8-22)11-13-1-2-15-16(9-13)25-12-24-15/h1-4,9H,5-8,10-12H2,(H,18,23)(H,19,20)
InChIKeyKICALYIXHJRKSK-UHFFFAOYSA-N
MW343.39 g/mol
LogP1.17
Rot. Bonds4

About 4-(1,3-benzodioxol-5-ylmethyl)-N-(1H-pyrazol-5-ylmethyl)piperazine-1-carboxamide

4-(1,3-benzodioxol-5-ylmethyl)-N-(1H-pyrazol-5-ylmethyl)piperazine-1-carboxamide (PubChem CID 51084994) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethyl)-N-(1H-pyrazol-5-ylmethyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethyl)-N-(1H-pyrazol-5-ylmethyl)piperazine-1-carboxamide
PubChem CID51084994
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Name4-(1,3-benzodioxol-5-ylmethyl)-N-(1H-pyrazol-5-ylmethyl)piperazine-1-carboxamide
SMILESO=C(NCc1ccn[nH]1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C17H21N5O3/c23-17(18-10-14-3-4-19-20-14)22-7-5-21(6-8-22)11-13-1-2-15-16(9-13)25-12-24-15/h1-4,9H,5-8,10-12H2,(H,18,23)(H,19,20)
InChIKeyKICALYIXHJRKSK-UHFFFAOYSA-N
XLogP1.17
TPSA82.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1,3-benzodioxol-5-ylmethyl)-N-(thiophen-3-ylmethyl)piperazine-1-carboxamide
CID 119065330
4-(1,3-benzodioxol-5-ylmethyl)-N-[(6-oxo-1H-pyrimidin-4-yl)methyl]piperazine-1-carboxamide
CID 137028638
4-(1,3-benzodioxol-5-ylmethyl)-N-(thiophen-2-ylmethyl)piperazine-1-carboxamide
CID 94478472
4-(1,3-benzodioxol-5-ylmethyl)-N-[(3-chlorophenyl)methyl]piperazine-1-carboxamide
CID 110301206
4-(1,3-benzodioxol-5-ylmethyl)-N-(1,2-oxazol-5-yl)piperazine-1-carboxamide
CID 108814212
4-(1,3-benzodioxol-5-ylmethyl)-N-(3,5-dihydroxyphenyl)piperazine-1-carboxamide
CID 108895611
4-(1,3-benzodioxol-5-ylmethyl)-N-(3,4-dichlorophenyl)piperazine-1-carboxamide
CID 1343320
4-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 94493911
4-(1,3-benzodioxol-5-ylmethyl)-N-(1H-indazol-6-yl)piperazine-1-carboxamide
CID 72850721
N-(1,3-benzodioxol-5-ylmethyl)-4-[2-(dimethylamino)ethyl]piperazine-1-carboxamide
CID 113105659
4-(1,3-benzodioxol-5-ylmethyl)-N-[3-(4-tert-butylphenoxy)propyl]piperazine-1-carboxamide
CID 108882957
4-(1,3-benzodioxol-5-ylmethyl)-N-(3-methyl-1,2-oxazol-5-yl)piperazine-1-carboxamide
CID 51107485

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-N-(1H-pyrazol-5-ylmethyl)piperazine-1-carboxamide?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-N-(1H-pyrazol-5-ylmethyl)piperazine-1-carboxamide (CID 51084994) is 4-(1,3-benzodioxol-5-ylmethyl)-N-(1H-pyrazol-5-ylmethyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethyl)-N-(1H-pyrazol-5-ylmethyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethyl)-N-(1H-pyrazol-5-ylmethyl)piperazine-1-carboxamide is O=C(NCc1ccn[nH]1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethyl)-N-(1H-pyrazol-5-ylmethyl)piperazine-1-carboxamide?
The InChIKey is KICALYIXHJRKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3/c23-17(18-10-14-3-4-19-20-14)22-7-5-21(6-8-22)11-13-1-2-15-16(9-13)25-12-24-15/h1-4,9H,5-8,10-12H2,(H,18,23)(H,19,20).
What are the key properties of 4-(1,3-benzodioxol-5-ylmethyl)-N-(1H-pyrazol-5-ylmethyl)piperazine-1-carboxamide?
4-(1,3-benzodioxol-5-ylmethyl)-N-(1H-pyrazol-5-ylmethyl)piperazine-1-carboxamide has a molecular weight of 343.39 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethyl)-N-(1H-pyrazol-5-ylmethyl)piperazine-1-carboxamide is sourced from PubChem (CID 51084994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).