4-(aminomethyl)-N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]oxane-4-carboxamide;dihydrochloride

C16H23Cl2N5O2 — CID 120940634

IUPAC4-(aminomethyl)-N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]oxane-4-carboxamide;dihydrochloride
SMILESCl.Cl.NCC1(C(=O)Nc2ccn(Cc3ccncc3)n2)CCOCC1
InChIInChI=1S/C16H21N5O2.2ClH/c17-12-16(4-9-23-10-5-16)15(22)19-14-3-8-21(20-14)11-13-1-6-18-7-2-13;;/h1-3,6-8H,4-5,9-12,17H2,(H,19,20,22);2*1H
InChIKeyXHPHBSTUJMGYHC-UHFFFAOYSA-N
MW388.30 g/mol
LogP1.86
Rot. Bonds5

About 4-(aminomethyl)-N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]oxane-4-carboxamide;dihydrochloride

4-(aminomethyl)-N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]oxane-4-carboxamide;dihydrochloride (PubChem CID 120940634) has the molecular formula C16H23Cl2N5O2 and a molecular weight of 388.30 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]oxane-4-carboxamide;dihydrochloride.

Molecular Properties

Compound Name4-(aminomethyl)-N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]oxane-4-carboxamide;dihydrochloride
PubChem CID120940634
Molecular FormulaC16H23Cl2N5O2
Molecular Weight388.30 g/mol
Exact Mass387.12
IUPAC Name4-(aminomethyl)-N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]oxane-4-carboxamide;dihydrochloride
SMILESCl.Cl.NCC1(C(=O)Nc2ccn(Cc3ccncc3)n2)CCOCC1
InChIInChI=1S/C16H21N5O2.2ClH/c17-12-16(4-9-23-10-5-16)15(22)19-14-3-8-21(20-14)11-13-1-6-18-7-2-13;;/h1-3,6-8H,4-5,9-12,17H2,(H,19,20,22);2*1H
InChIKeyXHPHBSTUJMGYHC-UHFFFAOYSA-N
XLogP1.86
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.30
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]butanamide
CID 119871291
4-(aminomethyl)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]oxane-4-carboxamide;hydrochloride
CID 120924765
1-[[1-(pyridin-4-ylmethyl)pyrazol-3-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 154865268
1-(aminomethyl)-N-[4-(pyrazol-1-ylmethyl)phenyl]cyclopentane-1-carboxamide;hydrochloride
CID 119715476
4-(aminomethyl)-N-(4-methyl-3-pyridinyl)oxane-4-carboxamide
CID 63327479
4-(aminomethyl)-N-(6-methyl-2-pyridinyl)oxane-4-carboxamide;dihydrochloride
CID 120937717
4-(aminomethyl)-N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]oxane-4-carboxamide
CID 120929273
1-hydroxy-N-[1-(2-pyridin-4-ylethyl)pyrazol-3-yl]cyclopentane-1-carboxamide
CID 110924173
2-amino-2-(oxan-4-yl)-N-[1-(2-pyridin-4-ylethyl)pyrazol-3-yl]acetamide
CID 120799514
(2R,3S)-2-methyl-N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]morpholine-3-carboxamide
CID 120940633
1-(2,5-dichlorophenyl)-3-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]urea
CID 51130131
4-(aminomethyl)-N-(4-methoxy-3-pyridinyl)oxane-4-carboxamide
CID 120940433

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]oxane-4-carboxamide;dihydrochloride?
The IUPAC name of 4-(aminomethyl)-N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]oxane-4-carboxamide;dihydrochloride (CID 120940634) is 4-(aminomethyl)-N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]oxane-4-carboxamide;dihydrochloride.
What is the SMILES notation for 4-(aminomethyl)-N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]oxane-4-carboxamide;dihydrochloride?
The canonical SMILES for 4-(aminomethyl)-N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]oxane-4-carboxamide;dihydrochloride is Cl.Cl.NCC1(C(=O)Nc2ccn(Cc3ccncc3)n2)CCOCC1.
What is the InChIKey of 4-(aminomethyl)-N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]oxane-4-carboxamide;dihydrochloride?
The InChIKey is XHPHBSTUJMGYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2.2ClH/c17-12-16(4-9-23-10-5-16)15(22)19-14-3-8-21(20-14)11-13-1-6-18-7-2-13;;/h1-3,6-8H,4-5,9-12,17H2,(H,19,20,22);2*1H.
What are the key properties of 4-(aminomethyl)-N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]oxane-4-carboxamide;dihydrochloride?
4-(aminomethyl)-N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]oxane-4-carboxamide;dihydrochloride has a molecular weight of 388.30 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]oxane-4-carboxamide;dihydrochloride is sourced from PubChem (CID 120940634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).