N-[3-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidine-1-carbonyl]phenyl]cyclopropanecarboxamide;hydrochloride

C21H27ClN6O2 — CID 120823779

IUPACN-[3-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidine-1-carbonyl]phenyl]cyclopropanecarboxamide;hydrochloride
SMILESCl.O=C(Nc1cccc(C(=O)N2CCC(c3nnc4n3CCNC4)CC2)c1)C1CC1
InChIInChI=1S/C21H26N6O2.ClH/c28-20(15-4-5-15)23-17-3-1-2-16(12-17)21(29)26-9-6-14(7-10-26)19-25-24-18-13-22-8-11-27(18)19;/h1-3,12,14-15,22H,4-11,13H2,(H,23,28);1H
InChIKeyXVVCZBWRLVVCIK-UHFFFAOYSA-N
MW430.94 g/mol
LogP2.17
Rot. Bonds4

About N-[3-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidine-1-carbonyl]phenyl]cyclopropanecarboxamide;hydrochloride

N-[3-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidine-1-carbonyl]phenyl]cyclopropanecarboxamide;hydrochloride (PubChem CID 120823779) has the molecular formula C21H27ClN6O2 and a molecular weight of 430.94 g/mol. Its IUPAC name is N-[3-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidine-1-carbonyl]phenyl]cyclopropanecarboxamide;hydrochloride.

Molecular Properties

Compound NameN-[3-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidine-1-carbonyl]phenyl]cyclopropanecarboxamide;hydrochloride
PubChem CID120823779
Molecular FormulaC21H27ClN6O2
Molecular Weight430.94 g/mol
Exact Mass430.19
IUPAC NameN-[3-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidine-1-carbonyl]phenyl]cyclopropanecarboxamide;hydrochloride
SMILESCl.O=C(Nc1cccc(C(=O)N2CCC(c3nnc4n3CCNC4)CC2)c1)C1CC1
InChIInChI=1S/C21H26N6O2.ClH/c28-20(15-4-5-15)23-17-3-1-2-16(12-17)21(29)26-9-6-14(7-10-26)19-25-24-18-13-22-8-11-27(18)19;/h1-3,12,14-15,22H,4-11,13H2,(H,23,28);1H
InChIKeyXVVCZBWRLVVCIK-UHFFFAOYSA-N
XLogP2.17
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.94
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 120823741
[3-(dimethylamino)phenyl]-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone
CID 120823752
[3-(difluoromethyl)phenyl]-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone
CID 120823862
(5-bromothiophen-3-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride
CID 120823172
N-[3-(morpholine-4-carbonyl)phenyl]piperidine-4-carboxamide;hydrochloride
CID 119283240
6-propan-2-yl-4-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidine-1-carbonyl]-1H-pyridin-2-one;hydrochloride
CID 120823072
(1-benzylpyrazol-4-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride
CID 120823394
(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride
CID 120823597
N-[3-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)phenyl]cyclopropanecarboxamide
CID 119637482
(4-phenyl-1H-pyrrol-3-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride
CID 120833356
methyl 1-[3-(cyclopropanecarbonylamino)benzoyl]piperidine-4-carboxylate
CID 51153861
N-[3-(piperidine-1-carbonyl)phenyl]pyrrolidine-3-carboxamide
CID 119740159

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidine-1-carbonyl]phenyl]cyclopropanecarboxamide;hydrochloride?
The IUPAC name of N-[3-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidine-1-carbonyl]phenyl]cyclopropanecarboxamide;hydrochloride (CID 120823779) is N-[3-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidine-1-carbonyl]phenyl]cyclopropanecarboxamide;hydrochloride.
What is the SMILES notation for N-[3-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidine-1-carbonyl]phenyl]cyclopropanecarboxamide;hydrochloride?
The canonical SMILES for N-[3-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidine-1-carbonyl]phenyl]cyclopropanecarboxamide;hydrochloride is Cl.O=C(Nc1cccc(C(=O)N2CCC(c3nnc4n3CCNC4)CC2)c1)C1CC1.
What is the InChIKey of N-[3-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidine-1-carbonyl]phenyl]cyclopropanecarboxamide;hydrochloride?
The InChIKey is XVVCZBWRLVVCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2.ClH/c28-20(15-4-5-15)23-17-3-1-2-16(12-17)21(29)26-9-6-14(7-10-26)19-25-24-18-13-22-8-11-27(18)19;/h1-3,12,14-15,22H,4-11,13H2,(H,23,28);1H.
What are the key properties of N-[3-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidine-1-carbonyl]phenyl]cyclopropanecarboxamide;hydrochloride?
N-[3-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidine-1-carbonyl]phenyl]cyclopropanecarboxamide;hydrochloride has a molecular weight of 430.94 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidine-1-carbonyl]phenyl]cyclopropanecarboxamide;hydrochloride is sourced from PubChem (CID 120823779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).